4-[[(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanoic acid

C16H21N3O3 — CID 67671736

IUPAC4-[[(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanoic acid
SMILESC[C@](N)(Cc1c[nH]c2ccccc12)C(=O)NCCCC(=O)O
InChIInChI=1S/C16H21N3O3/c1-16(17,15(22)18-8-4-7-14(20)21)9-11-10-19-13-6-3-2-5-12(11)13/h2-3,5-6,10,19H,4,7-9,17H2,1H3,(H,18,22)(H,20,21)/t16-/m0/s1
InChIKeyNOKNZBDHLUHGII-INIZCTEOSA-N
MW303.36 g/mol
LogP1.41
Rot. Bonds7

About 4-[[(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanoic acid

4-[[(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanoic acid (PubChem CID 67671736) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanoic acid
PubChem CID67671736
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name4-[[(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanoic acid
SMILESC[C@](N)(Cc1c[nH]c2ccccc12)C(=O)NCCCC(=O)O
InChIInChI=1S/C16H21N3O3/c1-16(17,15(22)18-8-4-7-14(20)21)9-11-10-19-13-6-3-2-5-12(11)13/h2-3,5-6,10,19H,4,7-9,17H2,1H3,(H,18,22)(H,20,21)/t16-/m0/s1
InChIKeyNOKNZBDHLUHGII-INIZCTEOSA-N
XLogP1.41
TPSA108.21 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanoic acid with MolForge

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Related Compounds

2-amino-N-[2-(1H-indol-3-yl)ethyl]-2-methylbutanamide
CID 79805542
hydroxylamine;6-[[2-(1H-indol-3-yl)acetyl]amino]hexanoic acid
CID 70007907
methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
4-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanoic acid
CID 18386748
3-(1H-indol-3-yl)-2,2-dimethyl-N-(2-phenylethyl)propanamide
CID 23356005
2-(1H-indol-3-ylmethyl)-2-methyl-N-(2-phenylethyl)butanamide
CID 54112601
(2R)-2-amino-N-(furan-2-yl)-3-(1H-indol-3-yl)-2-methylpropanamide
CID 124638519
2-amino-3,3,3-trifluoro-N-[2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 79792358
N-(2-adamantyl)-2-amino-3-(1H-indol-3-yl)-2-methylpropanamide
CID 22417241
methyl (2S)-2-amino-2-(deuteriomethyl)-3-(1H-indol-3-yl)propanoate
CID 57296369
methyl 4-[[(1R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoate
CID 54529650
5-[1H-indol-3-ylmethyl(methyl)amino]pentanoic acid
CID 115219091

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanoic acid?
The IUPAC name of 4-[[(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanoic acid (CID 67671736) is 4-[[(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanoic acid is C[C@](N)(Cc1c[nH]c2ccccc12)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanoic acid?
The InChIKey is NOKNZBDHLUHGII-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-16(17,15(22)18-8-4-7-14(20)21)9-11-10-19-13-6-3-2-5-12(11)13/h2-3,5-6,10,19H,4,7-9,17H2,1H3,(H,18,22)(H,20,21)/t16-/m0/s1.
What are the key properties of 4-[[(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanoic acid?
4-[[(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanoic acid has a molecular weight of 303.36 g/mol, XLogP of 1.41, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanoic acid is sourced from PubChem (CID 67671736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).