(2S)-2-amino-3-methyl-3-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylbutanoic acid

C12H17N3O4S — CID 106443011

IUPAC(2S)-2-amino-3-methyl-3-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylbutanoic acid
SMILESCC(C)(SCC(=O)NC(=O)c1ccc[nH]1)[C@@H](N)C(=O)O
InChIInChI=1S/C12H17N3O4S/c1-12(2,9(13)11(18)19)20-6-8(16)15-10(17)7-4-3-5-14-7/h3-5,9,14H,6,13H2,1-2H3,(H,18,19)(H,15,16,17)/t9-/m0/s1
InChIKeyXEGDNVXOEJWOTO-VIFPVBQESA-N
MW299.35 g/mol
LogP0.19
Rot. Bonds6

About (2S)-2-amino-3-methyl-3-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylbutanoic acid

(2S)-2-amino-3-methyl-3-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylbutanoic acid (PubChem CID 106443011) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-3-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-3-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylbutanoic acid
PubChem CID106443011
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name(2S)-2-amino-3-methyl-3-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylbutanoic acid
SMILESCC(C)(SCC(=O)NC(=O)c1ccc[nH]1)[C@@H](N)C(=O)O
InChIInChI=1S/C12H17N3O4S/c1-12(2,9(13)11(18)19)20-6-8(16)15-10(17)7-4-3-5-14-7/h3-5,9,14H,6,13H2,1-2H3,(H,18,19)(H,15,16,17)/t9-/m0/s1
InChIKeyXEGDNVXOEJWOTO-VIFPVBQESA-N
XLogP0.19
TPSA125.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-3-methyl-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 106442887
N-[2-(2-hydroxyethylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide
CID 43502574
[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl] carbamimidothioate
CID 65211850
(2S)-2-amino-3-methyl-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbutanoic acid
CID 106443348
(2S)-2-amino-3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442978
6-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylpyridine-3-carboxylic acid
CID 61304972
N-[2-[1-hydroxypropan-2-yl(methyl)amino]acetyl]-1H-pyrrole-2-carboxamide
CID 113426284
(2S)-2-amino-3-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106443407
(2R)-2-amino-3-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442603
N-(2-aminopropyl)-1H-pyrrole-2-carboxamide
CID 63732088
N-(2-amino-2-methylpropyl)-1H-pyrrole-2-carboxamide
CID 81483032
(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid
CID 3246108

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-3-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-methyl-3-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylbutanoic acid (CID 106443011) is (2S)-2-amino-3-methyl-3-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-methyl-3-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-methyl-3-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylbutanoic acid is CC(C)(SCC(=O)NC(=O)c1ccc[nH]1)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methyl-3-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylbutanoic acid?
The InChIKey is XEGDNVXOEJWOTO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-12(2,9(13)11(18)19)20-6-8(16)15-10(17)7-4-3-5-14-7/h3-5,9,14H,6,13H2,1-2H3,(H,18,19)(H,15,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-3-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylbutanoic acid?
(2S)-2-amino-3-methyl-3-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylbutanoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.19, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-3-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylbutanoic acid is sourced from PubChem (CID 106443011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).