(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-nitrophenyl)ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C18H24N4O8S — CID 154699603

IUPAC(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-nitrophenyl)ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N[C@@H](CSCCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C18H24N4O8S/c19-13(18(27)28)5-6-15(23)21-14(17(26)20-9-16(24)25)10-31-8-7-11-1-3-12(4-2-11)22(29)30/h1-4,13-14H,5-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t13-,14-/m0/s1
InChIKeyFWZNSHPWXZCIRD-KBPBESRZSA-N
MW456.48 g/mol
LogP-0.25
Rot. Bonds14

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

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-nitrophenyl)ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 154699603) has the molecular formula C18H24N4O8S and a molecular weight of 456.48 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-nitrophenyl)ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-nitrophenyl)ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID154699603
Molecular FormulaC18H24N4O8S
Molecular Weight456.48 g/mol
Exact Mass456.13
IUPAC Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-nitrophenyl)ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N[C@@H](CSCCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C18H24N4O8S/c19-13(18(27)28)5-6-15(23)21-14(17(26)20-9-16(24)25)10-31-8-7-11-1-3-12(4-2-11)22(29)30/h1-4,13-14H,5-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t13-,14-/m0/s1
InChIKeyFWZNSHPWXZCIRD-KBPBESRZSA-N
XLogP-0.25
TPSA201.96 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 5-0.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(4-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 155521422
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(3-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 155557859
2-Amino-4-[1-(carboxymethyl-carbamoyl)-2-(4-nitro-benzyloxycarbonylsulfanyl)-ethylcarbamoyl]-butyric acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-nitrophenyl)ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-nitrophenyl)ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 154699603) is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-nitrophenyl)ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-nitrophenyl)ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-nitrophenyl)ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)N[C@@H](CSCCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-nitrophenyl)ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is FWZNSHPWXZCIRD-KBPBESRZSA-N. The full InChI is InChI=1S/C18H24N4O8S/c19-13(18(27)28)5-6-15(23)21-14(17(26)20-9-16(24)25)10-31-8-7-11-1-3-12(4-2-11)22(29)30/h1-4,13-14H,5-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-nitrophenyl)ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-nitrophenyl)ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 456.48 g/mol, XLogP of -0.25, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-nitrophenyl)ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 154699603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).