(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[(R)-hydroxy-[(4-nitrophenyl)methoxy]methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C18H24N4O10S — CID 46936582

IUPAC(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[(R)-hydroxy-[(4-nitrophenyl)methoxy]methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N[C@H](CS[C@H](O)OCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C18H24N4O10S/c19-12(17(27)28)5-6-14(23)21-13(16(26)20-7-15(24)25)9-33-18(29)32-8-10-1-3-11(4-2-10)22(30)31/h1-4,12-13,18,29H,5-9,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t12-,13+,18+/m0/s1
InChIKeyQYFGPQQSJQOGEO-VEVIJQCQSA-N
MW488.48 g/mol
LogP-1.00
Rot. Bonds15

About (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[(R)-hydroxy-[(4-nitrophenyl)methoxy]methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[(R)-hydroxy-[(4-nitrophenyl)methoxy]methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 46936582) has the molecular formula C18H24N4O10S and a molecular weight of 488.48 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[(R)-hydroxy-[(4-nitrophenyl)methoxy]methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[(R)-hydroxy-[(4-nitrophenyl)methoxy]methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID46936582
Molecular FormulaC18H24N4O10S
Molecular Weight488.48 g/mol
Exact Mass488.12
IUPAC Name(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[(R)-hydroxy-[(4-nitrophenyl)methoxy]methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N[C@H](CS[C@H](O)OCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C18H24N4O10S/c19-12(17(27)28)5-6-14(23)21-13(16(26)20-7-15(24)25)9-33-18(29)32-8-10-1-3-11(4-2-10)22(30)31/h1-4,12-13,18,29H,5-9,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t12-,13+,18+/m0/s1
InChIKeyQYFGPQQSJQOGEO-VEVIJQCQSA-N
XLogP-1.00
TPSA231.42 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.48
LogP ≤ 5-1.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[(R)-hydroxy-[(4-nitrophenyl)methoxy]methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[(R)-hydroxy-[(4-nitrophenyl)methoxy]methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[(R)-hydroxy-[(4-nitrophenyl)methoxy]methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 46936582) is (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[(R)-hydroxy-[(4-nitrophenyl)methoxy]methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[(R)-hydroxy-[(4-nitrophenyl)methoxy]methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[(R)-hydroxy-[(4-nitrophenyl)methoxy]methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)N[C@H](CS[C@H](O)OCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[(R)-hydroxy-[(4-nitrophenyl)methoxy]methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is QYFGPQQSJQOGEO-VEVIJQCQSA-N. The full InChI is InChI=1S/C18H24N4O10S/c19-12(17(27)28)5-6-14(23)21-13(16(26)20-7-15(24)25)9-33-18(29)32-8-10-1-3-11(4-2-10)22(30)31/h1-4,12-13,18,29H,5-9,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t12-,13+,18+/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[(R)-hydroxy-[(4-nitrophenyl)methoxy]methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[(R)-hydroxy-[(4-nitrophenyl)methoxy]methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 488.48 g/mol, XLogP of -1.00, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[(R)-hydroxy-[(4-nitrophenyl)methoxy]methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 46936582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).