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

C17H23N3O3 — CID 25427179

IUPAC(2S,3S)-2-[2-(1H-indol-3-yl)ethylcarbamoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCCc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C17H23N3O3/c1-3-11(2)15(16(21)22)20-17(23)18-9-8-12-10-19-14-7-5-4-6-13(12)14/h4-7,10-11,15,19H,3,8-9H2,1-2H3,(H,21,22)(H2,18,20,23)/t11-,15-/m0/s1
InChIKeyNWBIIQOQPPPDLF-NHYWBVRUSA-N
MW317.39 g/mol
LogP2.51
Rot. Bonds7

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

(2S,3S)-2-[2-(1H-indol-3-yl)ethylcarbamoylamino]-3-methylpentanoic acid (PubChem CID 25427179) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (2S,3S)-2-[2-(1H-indol-3-yl)ethylcarbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[2-(1H-indol-3-yl)ethylcarbamoylamino]-3-methylpentanoic acid
PubChem CID25427179
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(2S,3S)-2-[2-(1H-indol-3-yl)ethylcarbamoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCCc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C17H23N3O3/c1-3-11(2)15(16(21)22)20-17(23)18-9-8-12-10-19-14-7-5-4-6-13(12)14/h4-7,10-11,15,19H,3,8-9H2,1-2H3,(H,21,22)(H2,18,20,23)/t11-,15-/m0/s1
InChIKeyNWBIIQOQPPPDLF-NHYWBVRUSA-N
XLogP2.51
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid
CID 7094652
4-[2-(1H-indol-3-yl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496413
(2S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoic acid
CID 61174653
(2S)-2-amino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride
CID 119263369
N-[2-(1H-indol-3-yl)ethyl]-2-(propan-2-ylcarbamoylamino)acetamide
CID 112993944
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 19942241
N-[2-(1H-indol-3-yl)ethyl]-N'-propan-2-yloxamide
CID 2026350
1-[2-(1H-indol-3-yl)ethyl]-3-(methoxymethyl)urea
CID 110675938
1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 111443445
1-(3-hydroxy-4-methylpentyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 111503815
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18239674
(2S)-2-(benzylcarbamoylamino)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylpentanamide
CID 70001543

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[2-(1H-indol-3-yl)ethylcarbamoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[2-(1H-indol-3-yl)ethylcarbamoylamino]-3-methylpentanoic acid (CID 25427179) is (2S,3S)-2-[2-(1H-indol-3-yl)ethylcarbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[2-(1H-indol-3-yl)ethylcarbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[2-(1H-indol-3-yl)ethylcarbamoylamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)NCCc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S,3S)-2-[2-(1H-indol-3-yl)ethylcarbamoylamino]-3-methylpentanoic acid?
The InChIKey is NWBIIQOQPPPDLF-NHYWBVRUSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-3-11(2)15(16(21)22)20-17(23)18-9-8-12-10-19-14-7-5-4-6-13(12)14/h4-7,10-11,15,19H,3,8-9H2,1-2H3,(H,21,22)(H2,18,20,23)/t11-,15-/m0/s1.
What are the key properties of (2S,3S)-2-[2-(1H-indol-3-yl)ethylcarbamoylamino]-3-methylpentanoic acid?
(2S,3S)-2-[2-(1H-indol-3-yl)ethylcarbamoylamino]-3-methylpentanoic acid has a molecular weight of 317.39 g/mol, XLogP of 2.51, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[2-(1H-indol-3-yl)ethylcarbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 25427179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).