(2S)-2-[[(2S)-2-[[2,6-bis(prop-2-enoylamino)pyridine-4-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid

C20H25N5O6 — CID 134298272

IUPAC(2S)-2-[[(2S)-2-[[2,6-bis(prop-2-enoylamino)pyridine-4-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid
SMILESC=CC(=O)Nc1cc(C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C)cc(NC(=O)C=C)n1
InChIInChI=1S/C20H25N5O6/c1-6-15(26)23-13-8-12(9-14(22-13)24-16(27)7-2)18(28)25-17(10(3)4)19(29)21-11(5)20(30)31/h6-11,17H,1-2H2,3-5H3,(H,21,29)(H,25,28)(H,30,31)(H2,22,23,24,26,27)/t11-,17-/m0/s1
InChIKeyRWESIAJNBPEELQ-GTNSWQLSSA-N
MW431.45 g/mol
LogP0.67
Rot. Bonds10

About (2S)-2-[[(2S)-2-[[2,6-bis(prop-2-enoylamino)pyridine-4-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[2,6-bis(prop-2-enoylamino)pyridine-4-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid (PubChem CID 134298272) has the molecular formula C20H25N5O6 and a molecular weight of 431.45 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2,6-bis(prop-2-enoylamino)pyridine-4-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2,6-bis(prop-2-enoylamino)pyridine-4-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid
PubChem CID134298272
Molecular FormulaC20H25N5O6
Molecular Weight431.45 g/mol
Exact Mass431.18
IUPAC Name(2S)-2-[[(2S)-2-[[2,6-bis(prop-2-enoylamino)pyridine-4-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid
SMILESC=CC(=O)Nc1cc(C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C)cc(NC(=O)C=C)n1
InChIInChI=1S/C20H25N5O6/c1-6-15(26)23-13-8-12(9-14(22-13)24-16(27)7-2)18(28)25-17(10(3)4)19(29)21-11(5)20(30)31/h6-11,17H,1-2H2,3-5H3,(H,21,29)(H,25,28)(H,30,31)(H2,22,23,24,26,27)/t11-,17-/m0/s1
InChIKeyRWESIAJNBPEELQ-GTNSWQLSSA-N
XLogP0.67
TPSA166.59 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 50.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[2,6-bis(prop-2-enoylamino)pyridine-4-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119943039
2-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 87405364
3-methyl-2-(prop-2-enoylamino)butanoic acid
CID 3320462
2-[[2-[[3-methyl-2-[(4-phenylbenzoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 123991972
2-[(3,5-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 16773523
(2R)-2-(pyrimidine-5-carbonylamino)propanoic acid
CID 102921462
2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
CID 4130949
(2R)-2-[[4-[[(1R)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571784
methyl 2-[(3,5-dihydroxybenzoyl)amino]-3-methylbutanoate
CID 113347317
N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]benzamide
CID 54311703
methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 2208900
N-[(2R)-3-methyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]benzamide
CID 970702

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2,6-bis(prop-2-enoylamino)pyridine-4-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2,6-bis(prop-2-enoylamino)pyridine-4-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid (CID 134298272) is (2S)-2-[[(2S)-2-[[2,6-bis(prop-2-enoylamino)pyridine-4-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2,6-bis(prop-2-enoylamino)pyridine-4-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2,6-bis(prop-2-enoylamino)pyridine-4-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid is C=CC(=O)Nc1cc(C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C)cc(NC(=O)C=C)n1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2,6-bis(prop-2-enoylamino)pyridine-4-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid?
The InChIKey is RWESIAJNBPEELQ-GTNSWQLSSA-N. The full InChI is InChI=1S/C20H25N5O6/c1-6-15(26)23-13-8-12(9-14(22-13)24-16(27)7-2)18(28)25-17(10(3)4)19(29)21-11(5)20(30)31/h6-11,17H,1-2H2,3-5H3,(H,21,29)(H,25,28)(H,30,31)(H2,22,23,24,26,27)/t11-,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2,6-bis(prop-2-enoylamino)pyridine-4-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[2,6-bis(prop-2-enoylamino)pyridine-4-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid has a molecular weight of 431.45 g/mol, XLogP of 0.67, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2,6-bis(prop-2-enoylamino)pyridine-4-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 134298272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).