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

C18H22N4O9S — CID 71304806

IUPAC(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C18H22N4O9S/c19-12(18(28)29)5-6-15(24)21-13(17(27)20-7-16(25)26)8-32-9-14(23)10-1-3-11(4-2-10)22(30)31/h1-4,12-13H,5-9,19H2,(H,20,27)(H,21,24)(H,25,26)(H,28,29)/t12-,13-/m0/s1
InChIKeyDFOFAMKKGYFIOO-STQMWFEESA-N
MW470.46 g/mol
LogP-0.61
Rot. Bonds14

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

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 71304806) has the molecular formula C18H22N4O9S and a molecular weight of 470.46 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID71304806
Molecular FormulaC18H22N4O9S
Molecular Weight470.46 g/mol
Exact Mass470.11
IUPAC Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C18H22N4O9S/c19-12(18(28)29)5-6-15(24)21-13(17(27)20-7-16(25)26)8-32-9-14(23)10-1-3-11(4-2-10)22(30)31/h1-4,12-13H,5-9,19H2,(H,20,27)(H,21,24)(H,25,26)(H,28,29)/t12-,13-/m0/s1
InChIKeyDFOFAMKKGYFIOO-STQMWFEESA-N
XLogP-0.61
TPSA219.03 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 5-0.61
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 71304806) is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-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)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc([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)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is DFOFAMKKGYFIOO-STQMWFEESA-N. The full InChI is InChI=1S/C18H22N4O9S/c19-12(18(28)29)5-6-15(24)21-13(17(27)20-7-16(25)26)8-32-9-14(23)10-1-3-11(4-2-10)22(30)31/h1-4,12-13H,5-9,19H2,(H,20,27)(H,21,24)(H,25,26)(H,28,29)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 470.46 g/mol, XLogP of -0.61, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 71304806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).