(2R)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-4-methylsulfanylbutanoic acid

C14H18N2O3S — CID 104909365

IUPAC(2R)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)c1ccc2c(c1)CCN2)C(=O)O
InChIInChI=1S/C14H18N2O3S/c1-20-7-5-12(14(18)19)16-13(17)10-2-3-11-9(8-10)4-6-15-11/h2-3,8,12,15H,4-7H2,1H3,(H,16,17)(H,18,19)/t12-/m1/s1
InChIKeySFTNUEVADJVJFV-GFCCVEGCSA-N
MW294.38 g/mol
LogP1.59
Rot. Bonds6

About (2R)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-4-methylsulfanylbutanoic acid

(2R)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-4-methylsulfanylbutanoic acid (PubChem CID 104909365) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is (2R)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-4-methylsulfanylbutanoic acid
PubChem CID104909365
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name(2R)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)c1ccc2c(c1)CCN2)C(=O)O
InChIInChI=1S/C14H18N2O3S/c1-20-7-5-12(14(18)19)16-13(17)10-2-3-11-9(8-10)4-6-15-11/h2-3,8,12,15H,4-7H2,1H3,(H,16,17)(H,18,19)/t12-/m1/s1
InChIKeySFTNUEVADJVJFV-GFCCVEGCSA-N
XLogP1.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2,3-dihydro-1H-indole-5-carbonylamino)pentanoic acid
CID 103869735
(2S)-5-amino-2-(2,3-dihydro-1H-indole-5-carbonylamino)-5-oxopentanoic acid
CID 61161325
4-hydroxy-2-(1,2,3,4-tetrahydroquinoline-6-carbonylamino)butanoic acid
CID 61244599
N-(4-hydroxybutan-2-yl)-2,3-dihydro-1H-indole-5-carboxamide
CID 83177553
(2S)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-3-methylpentanoic acid
CID 61174014
2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61157151
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-methylsulfanylbutanoic acid
CID 43084945
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,3-dihydro-1H-indole-5-carboxamide
CID 106161572
N-(1-hydroxy-4-methylpentan-3-yl)-2,3-dihydro-1H-indole-5-carboxamide
CID 104938314
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2190462
2-[(3-bromo-4-fluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 114019590
(2S)-2-(1,2,3,4-tetrahydroquinoline-6-carbonylamino)propanoic acid
CID 78967710

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-4-methylsulfanylbutanoic acid (CID 104909365) is (2R)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)c1ccc2c(c1)CCN2)C(=O)O.
What is the InChIKey of (2R)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is SFTNUEVADJVJFV-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-20-7-5-12(14(18)19)16-13(17)10-2-3-11-9(8-10)4-6-15-11/h2-3,8,12,15H,4-7H2,1H3,(H,16,17)(H,18,19)/t12-/m1/s1.
What are the key properties of (2R)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-4-methylsulfanylbutanoic acid?
(2R)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 294.38 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104909365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).