(2S)-2-[[(2S,3S)-3-methyl-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]pentanoyl]amino]pentanoic acid

C17H25N3O5 — CID 58905552

IUPAC(2S)-2-[[(2S,3S)-3-methyl-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]pentanoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1)[C@@H](C)CC)C(=O)O
InChIInChI=1S/C17H25N3O5/c1-4-6-13(17(23)24)18-16(22)14(11(3)5-2)19-15(21)12-7-9-20(25)10-8-12/h7-11,13-14H,4-6H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t11-,13-,14-/m0/s1
InChIKeyMTSJGDCCQYKFMX-UBHSHLNASA-N
MW351.40 g/mol
LogP0.83
Rot. Bonds9

About (2S)-2-[[(2S,3S)-3-methyl-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]pentanoyl]amino]pentanoic acid

(2S)-2-[[(2S,3S)-3-methyl-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]pentanoyl]amino]pentanoic acid (PubChem CID 58905552) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-3-methyl-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]pentanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-3-methyl-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]pentanoyl]amino]pentanoic acid
PubChem CID58905552
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name(2S)-2-[[(2S,3S)-3-methyl-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]pentanoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1)[C@@H](C)CC)C(=O)O
InChIInChI=1S/C17H25N3O5/c1-4-6-13(17(23)24)18-16(22)14(11(3)5-2)19-15(21)12-7-9-20(25)10-8-12/h7-11,13-14H,4-6H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t11-,13-,14-/m0/s1
InChIKeyMTSJGDCCQYKFMX-UBHSHLNASA-N
XLogP0.83
TPSA122.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S,3S)-3-methyl-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]pentanoyl]amino]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
CID 59848602
N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
CID 11664729
N-[(2S)-3-methyl-1-oxo-1-[[(2R)-pentan-2-yl]amino]pentan-2-yl]benzamide
CID 173102117
N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
CID 11549429
N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
CID 11600067
2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120534623
N-[(2S)-4-cyano-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
CID 161351155
N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
CID 11527771
N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
CID 11585699
N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridin-1-ium-4-carboxamide
CID 143138438
N-[1-[[(2S)-1-[[1-[[(2S)-1-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridin-1-ium-4-carboxamide
CID 143138723
N-[(2S,3S)-1-[[(2S)-1-[[(4R,7R)-8-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-fluoro-1-oxidopyridin-1-ium-4-carboxamide
CID 58596876

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-3-methyl-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]pentanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-3-methyl-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]pentanoyl]amino]pentanoic acid (CID 58905552) is (2S)-2-[[(2S,3S)-3-methyl-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]pentanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-3-methyl-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]pentanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-3-methyl-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]pentanoyl]amino]pentanoic acid is CCC[C@H](NC(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1)[C@@H](C)CC)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3S)-3-methyl-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]pentanoyl]amino]pentanoic acid?
The InChIKey is MTSJGDCCQYKFMX-UBHSHLNASA-N. The full InChI is InChI=1S/C17H25N3O5/c1-4-6-13(17(23)24)18-16(22)14(11(3)5-2)19-15(21)12-7-9-20(25)10-8-12/h7-11,13-14H,4-6H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t11-,13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-3-methyl-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]pentanoyl]amino]pentanoic acid?
(2S)-2-[[(2S,3S)-3-methyl-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]pentanoyl]amino]pentanoic acid has a molecular weight of 351.40 g/mol, XLogP of 0.83, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-3-methyl-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]pentanoyl]amino]pentanoic acid is sourced from PubChem (CID 58905552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).