(2S,3S)-2-[(4-carbamoylthiophene-2-carbonyl)amino]-3-methylpentanoic acid

C12H16N2O4S — CID 119194448

IUPAC(2S,3S)-2-[(4-carbamoylthiophene-2-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cc(C(N)=O)cs1)C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-3-6(2)9(12(17)18)14-11(16)8-4-7(5-19-8)10(13)15/h4-6,9H,3H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/t6-,9-/m0/s1
InChIKeyMAMFBPPFAHODTK-RCOVLWMOSA-N
MW284.34 g/mol
LogP1.08
Rot. Bonds6

About (2S,3S)-2-[(4-carbamoylthiophene-2-carbonyl)amino]-3-methylpentanoic acid

(2S,3S)-2-[(4-carbamoylthiophene-2-carbonyl)amino]-3-methylpentanoic acid (PubChem CID 119194448) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is (2S,3S)-2-[(4-carbamoylthiophene-2-carbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(4-carbamoylthiophene-2-carbonyl)amino]-3-methylpentanoic acid
PubChem CID119194448
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name(2S,3S)-2-[(4-carbamoylthiophene-2-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cc(C(N)=O)cs1)C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-3-6(2)9(12(17)18)14-11(16)8-4-7(5-19-8)10(13)15/h4-6,9H,3H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/t6-,9-/m0/s1
InChIKeyMAMFBPPFAHODTK-RCOVLWMOSA-N
XLogP1.08
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-carbamoylbenzoyl)amino]-3-methylpentanoic acid
CID 60858023
N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-methoxythiophene-2-carboxamide
CID 71865619
2-N-[(2R)-1-phenoxybutan-2-yl]thiophene-2,4-dicarboxamide
CID 95904070
(2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-methylpentanoic acid
CID 61173794
2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylpentanoic acid
CID 43240005
2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid
CID 114022455
2-[(3,5-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107702327
(2S,3S)-3-methyl-2-(thiadiazole-4-carbonylamino)pentanoic acid
CID 65214443
(2S)-3-methyl-2-(thiadiazole-5-carbonylamino)pentanoic acid
CID 61172933
(2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid
CID 61172002
(2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61185112
(2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid
CID 119193795

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(4-carbamoylthiophene-2-carbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(4-carbamoylthiophene-2-carbonyl)amino]-3-methylpentanoic acid (CID 119194448) is (2S,3S)-2-[(4-carbamoylthiophene-2-carbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(4-carbamoylthiophene-2-carbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(4-carbamoylthiophene-2-carbonyl)amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)c1cc(C(N)=O)cs1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(4-carbamoylthiophene-2-carbonyl)amino]-3-methylpentanoic acid?
The InChIKey is MAMFBPPFAHODTK-RCOVLWMOSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-3-6(2)9(12(17)18)14-11(16)8-4-7(5-19-8)10(13)15/h4-6,9H,3H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/t6-,9-/m0/s1.
What are the key properties of (2S,3S)-2-[(4-carbamoylthiophene-2-carbonyl)amino]-3-methylpentanoic acid?
(2S,3S)-2-[(4-carbamoylthiophene-2-carbonyl)amino]-3-methylpentanoic acid has a molecular weight of 284.34 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(4-carbamoylthiophene-2-carbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 119194448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).