(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid

C19H24N6O10 — CID 101209605

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C19H24N6O10/c1-8(15(26)21-9(2)17(28)23-11(4)19(30)31)20-16(27)10(3)22-18(29)12-5-13(24(32)33)7-14(6-12)25(34)35/h5-11H,1-4H3,(H,20,27)(H,21,26)(H,22,29)(H,23,28)(H,30,31)/t8-,9-,10-,11-/m0/s1
InChIKeyBCDLKEVHJLUMNI-NAKRPEOUSA-N
MW496.43 g/mol
LogP-0.78
Rot. Bonds11

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 101209605) has the molecular formula C19H24N6O10 and a molecular weight of 496.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
PubChem CID101209605
Molecular FormulaC19H24N6O10
Molecular Weight496.43 g/mol
Exact Mass496.16
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C19H24N6O10/c1-8(15(26)21-9(2)17(28)23-11(4)19(30)31)20-16(27)10(3)22-18(29)12-5-13(24(32)33)7-14(6-12)25(34)35/h5-11H,1-4H3,(H,20,27)(H,21,26)(H,22,29)(H,23,28)(H,30,31)/t8-,9-,10-,11-/m0/s1
InChIKeyBCDLKEVHJLUMNI-NAKRPEOUSA-N
XLogP-0.78
TPSA239.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.43
LogP ≤ 5-0.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid with MolForge

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Related Compounds

3,5-dinitro-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 14440643
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
2-[(3,5-dinitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 14178524
2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61292265
4-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid
CID 119187960
3-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid
CID 119211447
N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide
CID 86117687
N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide
CID 113396279
N-[(2R)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-3,5-dinitrobenzamide
CID 14440645
N-(1-cyclopropylethyl)-3,5-dinitrobenzamide
CID 47113794
N-[(2R)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-3,5-dinitrobenzamide
CID 10525435
N-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]-3,5-dinitrobenzamide
CID 122197720

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid (CID 101209605) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is BCDLKEVHJLUMNI-NAKRPEOUSA-N. The full InChI is InChI=1S/C19H24N6O10/c1-8(15(26)21-9(2)17(28)23-11(4)19(30)31)20-16(27)10(3)22-18(29)12-5-13(24(32)33)7-14(6-12)25(34)35/h5-11H,1-4H3,(H,20,27)(H,21,26)(H,22,29)(H,23,28)(H,30,31)/t8-,9-,10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 496.43 g/mol, XLogP of -0.78, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 101209605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).