(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dioxopyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C14H18N4O8S — CID 70792454

IUPAC(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dioxopyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N[C@@H](CSC1=CC(=O)NC1=O)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C14H18N4O8S/c15-6(14(25)26)1-2-9(19)17-7(12(23)16-4-11(21)22)5-27-8-3-10(20)18-13(8)24/h3,6-7H,1-2,4-5,15H2,(H,16,23)(H,17,19)(H,21,22)(H,25,26)(H,18,20,24)/t6-,7-/m0/s1
InChIKeyQOWWCYOZLVFQBH-BQBZGAKWSA-N
MW402.39 g/mol
LogP-2.86
Rot. Bonds11

About (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dioxopyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dioxopyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 70792454) has the molecular formula C14H18N4O8S and a molecular weight of 402.39 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dioxopyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dioxopyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID70792454
Molecular FormulaC14H18N4O8S
Molecular Weight402.39 g/mol
Exact Mass402.08
IUPAC Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dioxopyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N[C@@H](CSC1=CC(=O)NC1=O)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C14H18N4O8S/c15-6(14(25)26)1-2-9(19)17-7(12(23)16-4-11(21)22)5-27-8-3-10(20)18-13(8)24/h3,6-7H,1-2,4-5,15H2,(H,16,23)(H,17,19)(H,21,22)(H,25,26)(H,18,20,24)/t6-,7-/m0/s1
InChIKeyQOWWCYOZLVFQBH-BQBZGAKWSA-N
XLogP-2.86
TPSA204.99 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.39
LogP ≤ 5-2.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dioxopyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dioxopyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 70792454) is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dioxopyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dioxopyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dioxopyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)N[C@@H](CSC1=CC(=O)NC1=O)C(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dioxopyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is QOWWCYOZLVFQBH-BQBZGAKWSA-N. The full InChI is InChI=1S/C14H18N4O8S/c15-6(14(25)26)1-2-9(19)17-7(12(23)16-4-11(21)22)5-27-8-3-10(20)18-13(8)24/h3,6-7H,1-2,4-5,15H2,(H,16,23)(H,17,19)(H,21,22)(H,25,26)(H,18,20,24)/t6-,7-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dioxopyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dioxopyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 402.39 g/mol, XLogP of -2.86, 11 rotatable bonds, 6 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-(2,5-dioxopyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 70792454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).