(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid

C17H22N2O3 — CID 7094652

IUPAC(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C17H22N2O3/c1-3-11(2)16(17(21)22)19-15(20)9-8-12-10-18-14-7-5-4-6-13(12)14/h4-7,10-11,16,18H,3,8-9H2,1-2H3,(H,19,20)(H,21,22)/t11-,16-/m0/s1
InChIKeyTWNZZZOKICMJNQ-ZBEGNZNMSA-N
MW302.37 g/mol
LogP2.72
Rot. Bonds7

About (2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid

(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid (PubChem CID 7094652) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid
PubChem CID7094652
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C17H22N2O3/c1-3-11(2)16(17(21)22)19-15(20)9-8-12-10-18-14-7-5-4-6-13(12)14/h4-7,10-11,16,18H,3,8-9H2,1-2H3,(H,19,20)(H,21,22)/t11-,16-/m0/s1
InChIKeyTWNZZZOKICMJNQ-ZBEGNZNMSA-N
XLogP2.72
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-[2-(1H-indol-3-yl)ethylcarbamoylamino]-3-methylpentanoic acid
CID 25427179
3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 582677
(2R)-N-[(2R)-butan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]propanamide
CID 52781483
3-(1H-indol-3-yl)-N-(1-methoxypropan-2-yl)propanamide
CID 18074487
(2S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoic acid
CID 61174653
(2S,3S)-2-[3-(2-bromophenyl)propanoylamino]-3-methylpentanoic acid
CID 119193793
2-[3-(1H-indol-3-yl)propanoylamino]-4-methoxybutanoic acid
CID 120701902
(2S)-2-[4-(1H-indol-3-yl)butanoylamino]propanoic acid
CID 644229
2-[3-(1H-indol-3-yl)propanoylamino]-N-methylpropanamide
CID 47315730
N-(4-ethylsulfanylbutan-2-yl)-3-(1H-indol-3-yl)propanamide
CID 115662191
(2S)-2-[3-(1H-indol-3-yl)propanoylamino]-N-propylpropanamide
CID 27860985
S-sulfanyl (2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanethioate
CID 147372892

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid (CID 7094652) is (2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid?
The InChIKey is TWNZZZOKICMJNQ-ZBEGNZNMSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-3-11(2)16(17(21)22)19-15(20)9-8-12-10-18-14-7-5-4-6-13(12)14/h4-7,10-11,16,18H,3,8-9H2,1-2H3,(H,19,20)(H,21,22)/t11-,16-/m0/s1.
What are the key properties of (2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid?
(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid has a molecular weight of 302.37 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 7094652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).