(2S)-2-[[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)acetyl]amino]-4-methylpentanoic acid

C16H22N2O4S — CID 120695133

IUPAC(2S)-2-[[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc2c(s1)CCC2)C(=O)O
InChIInChI=1S/C16H22N2O4S/c1-9(2)6-11(16(21)22)18-14(19)8-17-15(20)13-7-10-4-3-5-12(10)23-13/h7,9,11H,3-6,8H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/t11-/m0/s1
InChIKeyNFGXJWUJNPDLNW-NSHDSACASA-N
MW338.43 g/mol
LogP1.58
Rot. Bonds7

About (2S)-2-[[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)acetyl]amino]-4-methylpentanoic acid (PubChem CID 120695133) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is (2S)-2-[[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)acetyl]amino]-4-methylpentanoic acid
PubChem CID120695133
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name(2S)-2-[[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc2c(s1)CCC2)C(=O)O
InChIInChI=1S/C16H22N2O4S/c1-9(2)6-11(16(21)22)18-14(19)8-17-15(20)13-7-10-4-3-5-12(10)23-13/h7,9,11H,3-6,8H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/t11-/m0/s1
InChIKeyNFGXJWUJNPDLNW-NSHDSACASA-N
XLogP1.58
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)acetyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(2-oxopropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 64997058
N-ethyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 39903793
2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanoic acid
CID 43630338
4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-2-methylbutanoic acid
CID 80537337
4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid
CID 43091773
(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanedioic acid
CID 61153748
N-[2-(methylamino)propyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 120832251
(2S)-2-[[2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695280
(2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 119367305
N-(2-chloroprop-2-enyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 115636897
N-[(2R)-1-aminopropan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 104872897
N-[2-oxo-2-[[(1S)-1-pyridin-2-ylethyl]amino]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 95146737

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)acetyl]amino]-4-methylpentanoic acid (CID 120695133) is (2S)-2-[[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)c1cc2c(s1)CCC2)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is NFGXJWUJNPDLNW-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-9(2)6-11(16(21)22)18-14(19)8-17-15(20)13-7-10-4-3-5-12(10)23-13/h7,9,11H,3-6,8H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 338.43 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120695133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).