(2S)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-3-methylpentanoic acid

C15H20N2O3 — CID 61174014

IUPAC(2S)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1ccc2c(c1)CCN2)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-3-9(2)13(15(19)20)17-14(18)11-4-5-12-10(8-11)6-7-16-12/h4-5,8-9,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)/t9?,13-/m0/s1
InChIKeyNTUQGZQIYSGGLP-NCWAPJAISA-N
MW276.34 g/mol
LogP1.88
Rot. Bonds5

About (2S)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-3-methylpentanoic acid

(2S)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-3-methylpentanoic acid (PubChem CID 61174014) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-3-methylpentanoic acid
PubChem CID61174014
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(2S)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1ccc2c(c1)CCN2)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-3-9(2)13(15(19)20)17-14(18)11-4-5-12-10(8-11)6-7-16-12/h4-5,8-9,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)/t9?,13-/m0/s1
InChIKeyNTUQGZQIYSGGLP-NCWAPJAISA-N
XLogP1.88
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(2,3-dihydro-1H-indol-5-yl)-1-oxopropan-2-yl]amino]-3-methylpentanoic acid
CID 82257846
(2R)-3-methyl-2-(1,2,3,4-tetrahydroquinoline-6-carbonylamino)butanoic acid
CID 79009724
2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-methylpentanoic acid
CID 43176189
(2S)-2-(2,3-dihydro-1H-indole-5-carbonylamino)pentanoic acid
CID 103869735
methyl 2-(2,3-dihydro-1H-indole-5-carbonylamino)propanoate
CID 60780386
N-(4-hydroxybutan-2-yl)-2,3-dihydro-1H-indole-5-carboxamide
CID 83177553
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,3-dihydro-1H-indole-5-carboxamide
CID 106161572
(2S)-3-methyl-2-[(2-oxo-1,3-dihydroindole-6-carbonyl)amino]pentanoic acid
CID 102710671
(2S)-2-(1,2,3,4-tetrahydroquinoline-6-carbonylamino)propanoic acid
CID 78967710
(2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107728036
N-[(2S)-2-hydroxypropyl]-2,3-dihydro-1H-indole-5-carboxamide
CID 93083353
(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 61174170

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-3-methylpentanoic acid?
The IUPAC name of (2S)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-3-methylpentanoic acid (CID 61174014) is (2S)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)c1ccc2c(c1)CCN2)C(=O)O.
What is the InChIKey of (2S)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-3-methylpentanoic acid?
The InChIKey is NTUQGZQIYSGGLP-NCWAPJAISA-N. The full InChI is InChI=1S/C15H20N2O3/c1-3-9(2)13(15(19)20)17-14(18)11-4-5-12-10(8-11)6-7-16-12/h4-5,8-9,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)/t9?,13-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-3-methylpentanoic acid?
(2S)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-3-methylpentanoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-3-methylpentanoic acid is sourced from PubChem (CID 61174014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).