(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid

C18H25N3O3 — CID 175775573

IUPAC(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid
SMILESCCCC[C@@H](C(=O)O)N(C)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C18H25N3O3/c1-3-4-9-16(18(23)24)21(2)17(22)14(19)10-12-11-20-15-8-6-5-7-13(12)15/h5-8,11,14,16,20H,3-4,9-10,19H2,1-2H3,(H,23,24)/t14-,16-/m0/s1
InChIKeyYZDXKDKQAXYFAI-HOCLYGCPSA-N
MW331.42 g/mol
LogP2.14
Rot. Bonds8

About (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid

(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid (PubChem CID 175775573) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid
PubChem CID175775573
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid
SMILESCCCC[C@@H](C(=O)O)N(C)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C18H25N3O3/c1-3-4-9-16(18(23)24)21(2)17(22)14(19)10-12-11-20-15-8-6-5-7-13(12)15/h5-8,11,14,16,20H,3-4,9-10,19H2,1-2H3,(H,23,24)/t14-,16-/m0/s1
InChIKeyYZDXKDKQAXYFAI-HOCLYGCPSA-N
XLogP2.14
TPSA99.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(1H-indol-3-yl)propanoic acid;tetrabutylphosphanium
CID 174977427
(2S)-2-amino-N-hexyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 58658506
(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 126508886
2-amino-3-(1H-indol-3-yl)propanoic acid;octanoic acid
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(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
(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503
CID 70188356
CID 70188356
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
(2S)-2-amino-3-(1H-indol-3-yl)-N,N-di(propan-2-yl)propanamide
CID 59904522

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid (CID 175775573) is (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid is CCCC[C@@H](C(=O)O)N(C)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid?
The InChIKey is YZDXKDKQAXYFAI-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-3-4-9-16(18(23)24)21(2)17(22)14(19)10-12-11-20-15-8-6-5-7-13(12)15/h5-8,11,14,16,20H,3-4,9-10,19H2,1-2H3,(H,23,24)/t14-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid?
(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid has a molecular weight of 331.42 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid is sourced from PubChem (CID 175775573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).