[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] (2S)-2-amino-4-methylpentanoate

C17H23N3O3 — CID 54443221

IUPAC[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] (2S)-2-amino-4-methylpentanoate
SMILESCC(C)C[C@H](N)C(=O)OC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C17H23N3O3/c1-10(2)7-13(18)16(21)23-17(22)14(19)8-11-9-20-15-6-4-3-5-12(11)15/h3-6,9-10,13-14,20H,7-8,18-19H2,1-2H3/t13-,14-/m0/s1
InChIKeyWPPMZMKBQWSLFQ-KBPBESRZSA-N
MW317.39 g/mol
LogP1.48
Rot. Bonds6

About [(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] (2S)-2-amino-4-methylpentanoate

[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] (2S)-2-amino-4-methylpentanoate (PubChem CID 54443221) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is [(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] (2S)-2-amino-4-methylpentanoate.

Molecular Properties

Compound Name[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] (2S)-2-amino-4-methylpentanoate
PubChem CID54443221
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] (2S)-2-amino-4-methylpentanoate
SMILESCC(C)C[C@H](N)C(=O)OC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C17H23N3O3/c1-10(2)7-13(18)16(21)23-17(22)14(19)8-11-9-20-15-6-4-3-5-12(11)15/h3-6,9-10,13-14,20H,7-8,18-19H2,1-2H3/t13-,14-/m0/s1
InChIKeyWPPMZMKBQWSLFQ-KBPBESRZSA-N
XLogP1.48
TPSA111.20 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 ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] 2-methylpentanoate
CID 155622601
3-methylbutyl 2-amino-3-(1H-indol-3-yl)propanoate
CID 22597671
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
4-methylpentyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 104911579
sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 175583817
(4S)-4-amino-5-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-5-oxopentaneperoxoic acid;hydrochloride
CID 142779264
trimethylsilyl 2-amino-3-(1H-indol-3-yl)propanoate
CID 85288956
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 19078905
diethylboranyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 99773095
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] (2S)-2-amino-4-methylpentanoate?
The IUPAC name of [(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] (2S)-2-amino-4-methylpentanoate (CID 54443221) is [(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] (2S)-2-amino-4-methylpentanoate.
What is the SMILES notation for [(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] (2S)-2-amino-4-methylpentanoate?
The canonical SMILES for [(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] (2S)-2-amino-4-methylpentanoate is CC(C)C[C@H](N)C(=O)OC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.
What is the InChIKey of [(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] (2S)-2-amino-4-methylpentanoate?
The InChIKey is WPPMZMKBQWSLFQ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-10(2)7-13(18)16(21)23-17(22)14(19)8-11-9-20-15-6-4-3-5-12(11)15/h3-6,9-10,13-14,20H,7-8,18-19H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of [(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] (2S)-2-amino-4-methylpentanoate?
[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] (2S)-2-amino-4-methylpentanoate has a molecular weight of 317.39 g/mol, XLogP of 1.48, 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-(1H-indol-3-yl)propanoyl] (2S)-2-amino-4-methylpentanoate is sourced from PubChem (CID 54443221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).