(2S)-2-amino-3-[1-[(2S,3S)-2-amino-3-methylpentanoyl]indol-3-yl]propanoic acid

C17H23N3O3 — CID 57263152

IUPAC(2S)-2-amino-3-[1-[(2S,3S)-2-amino-3-methylpentanoyl]indol-3-yl]propanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)n1cc(C[C@H](N)C(=O)O)c2ccccc21
InChIInChI=1S/C17H23N3O3/c1-3-10(2)15(19)16(21)20-9-11(8-13(18)17(22)23)12-6-4-5-7-14(12)20/h4-7,9-10,13,15H,3,8,18-19H2,1-2H3,(H,22,23)/t10-,13-,15-/m0/s1
InChIKeyNFDMPTDOJGGJKR-XEGUGMAKSA-N
MW317.39 g/mol
LogP1.61
Rot. Bonds6

About (2S)-2-amino-3-[1-[(2S,3S)-2-amino-3-methylpentanoyl]indol-3-yl]propanoic acid

(2S)-2-amino-3-[1-[(2S,3S)-2-amino-3-methylpentanoyl]indol-3-yl]propanoic acid (PubChem CID 57263152) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (2S)-2-amino-3-[1-[(2S,3S)-2-amino-3-methylpentanoyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[1-[(2S,3S)-2-amino-3-methylpentanoyl]indol-3-yl]propanoic acid
PubChem CID57263152
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(2S)-2-amino-3-[1-[(2S,3S)-2-amino-3-methylpentanoyl]indol-3-yl]propanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)n1cc(C[C@H](N)C(=O)O)c2ccccc21
InChIInChI=1S/C17H23N3O3/c1-3-10(2)15(19)16(21)20-9-11(8-13(18)17(22)23)12-6-4-5-7-14(12)20/h4-7,9-10,13,15H,3,8,18-19H2,1-2H3,(H,22,23)/t10-,13-,15-/m0/s1
InChIKeyNFDMPTDOJGGJKR-XEGUGMAKSA-N
XLogP1.61
TPSA111.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-3-[1-[(2S,3S)-2-amino-3-methylpentanoyl]indol-3-yl]propanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-[1-[(2S)-2-amino-3-hydroxypropanoyl]indol-3-yl]propanoic acid
CID 57125720
(4S)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]indol-1-yl]-5-oxopentanoic acid
CID 91291843
2-amino-3-(1-butan-2-ylindol-3-yl)propanoic acid
CID 170879782
(2S)-2-amino-3-[1-(1-hydroxyethyl)indol-3-yl]propanoic acid
CID 71351502
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 88609118
(2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-2-[(6-methoxy-5-methyl-6-oxo-2-sulfanylhexanoyl)amino]propanoic acid
CID 57094442
(2S)-2-[[(2S)-2-amino-3-[1-[(2S)-2-aminopropanoyl]indol-3-yl]propanoyl]amino]-4-methylpentanoic acid
CID 56989403
2-amino-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoic acid
CID 50908581
(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126482760
(2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483037
amino 3-[(2R)-2-aminopropyl]indole-1-carboxylate
CID 57120614

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[1-[(2S,3S)-2-amino-3-methylpentanoyl]indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[1-[(2S,3S)-2-amino-3-methylpentanoyl]indol-3-yl]propanoic acid (CID 57263152) is (2S)-2-amino-3-[1-[(2S,3S)-2-amino-3-methylpentanoyl]indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[1-[(2S,3S)-2-amino-3-methylpentanoyl]indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[1-[(2S,3S)-2-amino-3-methylpentanoyl]indol-3-yl]propanoic acid is CC[C@H](C)[C@H](N)C(=O)n1cc(C[C@H](N)C(=O)O)c2ccccc21.
What is the InChIKey of (2S)-2-amino-3-[1-[(2S,3S)-2-amino-3-methylpentanoyl]indol-3-yl]propanoic acid?
The InChIKey is NFDMPTDOJGGJKR-XEGUGMAKSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-3-10(2)15(19)16(21)20-9-11(8-13(18)17(22)23)12-6-4-5-7-14(12)20/h4-7,9-10,13,15H,3,8,18-19H2,1-2H3,(H,22,23)/t10-,13-,15-/m0/s1.
What are the key properties of (2S)-2-amino-3-[1-[(2S,3S)-2-amino-3-methylpentanoyl]indol-3-yl]propanoic acid?
(2S)-2-amino-3-[1-[(2S,3S)-2-amino-3-methylpentanoyl]indol-3-yl]propanoic acid has a molecular weight of 317.39 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[1-[(2S,3S)-2-amino-3-methylpentanoyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 57263152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).