(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C19H32N2O5 — CID 58153785

IUPAC(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(C)CC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21)C(=O)O
InChIInChI=1S/C19H32N2O5/c1-11(2)8-9-14(18(23)24)20-12(3)17(22)21-15-7-5-4-6-13(15)10-16(21)19(25)26/h11-16,20H,4-10H2,1-3H3,(H,23,24)(H,25,26)/t12-,13+,14-,15-,16-/m0/s1
InChIKeyKEGFGQBKNJGOLC-QRJUGERDSA-N
MW368.47 g/mol
LogP2.10
Rot. Bonds8

About (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 58153785) has the molecular formula C19H32N2O5 and a molecular weight of 368.47 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID58153785
Molecular FormulaC19H32N2O5
Molecular Weight368.47 g/mol
Exact Mass368.23
IUPAC Name(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(C)CC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21)C(=O)O
InChIInChI=1S/C19H32N2O5/c1-11(2)8-9-14(18(23)24)20-12(3)17(22)21-15-7-5-4-6-13(15)10-16(21)19(25)26/h11-16,20H,4-10H2,1-3H3,(H,23,24)(H,25,26)/t12-,13+,14-,15-,16-/m0/s1
InChIKeyKEGFGQBKNJGOLC-QRJUGERDSA-N
XLogP2.10
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 155075129
(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 159011033
(2S,3aR,7aS)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 45359124
(2R,3aR,6aR)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 71751965
(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 58153755
(2S)-1-[(2S)-2-[(1-carboxy-2-phenylethyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67852421
(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxypentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 161182035
(2S,3aS,7aS)-1-[(2S)-2-[[(2R)-pentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 59046383
(2R,3aS,7aS)-1-[(2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 11946759
(2R,3aS,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 76962612
1-[2-[(1-carboxy-6-piperidin-4-ylhexyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 15927659
(2S)-1-[2-[[(1S)-1-carboxy-2-phenoxyethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 18654851

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 58153785) is (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(C)CC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21)C(=O)O.
What is the InChIKey of (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is KEGFGQBKNJGOLC-QRJUGERDSA-N. The full InChI is InChI=1S/C19H32N2O5/c1-11(2)8-9-14(18(23)24)20-12(3)17(22)21-15-7-5-4-6-13(15)10-16(21)19(25)26/h11-16,20H,4-10H2,1-3H3,(H,23,24)(H,25,26)/t12-,13+,14-,15-,16-/m0/s1.
What are the key properties of (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 368.47 g/mol, XLogP of 2.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 58153785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).