(2S)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoic acid

C16H21N3O3 — CID 57285552

IUPAC(2S)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H21N3O3/c17-8-4-3-7-14(16(21)22)19-15(20)9-11-10-18-13-6-2-1-5-12(11)13/h1-2,5-6,10,14,18H,3-4,7-9,17H2,(H,19,20)(H,21,22)/t14-/m0/s1
InChIKeySQZYPHUMAASLBA-AWEZNQCLSA-N
MW303.36 g/mol
LogP1.41
Rot. Bonds8

About (2S)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoic acid

(2S)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoic acid (PubChem CID 57285552) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoic acid
PubChem CID57285552
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(2S)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H21N3O3/c17-8-4-3-7-14(16(21)22)19-15(20)9-11-10-18-13-6-2-1-5-12(11)13/h1-2,5-6,10,14,18H,3-4,7-9,17H2,(H,19,20)(H,21,22)/t14-/m0/s1
InChIKeySQZYPHUMAASLBA-AWEZNQCLSA-N
XLogP1.41
TPSA108.21 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
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'}

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Related Compounds

(2S)-6-amino-2-[[(2S)-2-[[2-(benzylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 175892165
(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoic acid
CID 25055643
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 21106032
5-amino-2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18489405
6-amino-2-[(2-naphthalen-1-ylacetyl)amino]hexanoic acid
CID 154945512
(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 175692414
6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 19943317
4-[(2-aminoacetyl)amino]-5-[[6-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 18486968
6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 18491805
6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 19944934
2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 14275203
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10276355

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoic acid (CID 57285552) is (2S)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoic acid?
The InChIKey is SQZYPHUMAASLBA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N3O3/c17-8-4-3-7-14(16(21)22)19-15(20)9-11-10-18-13-6-2-1-5-12(11)13/h1-2,5-6,10,14,18H,3-4,7-9,17H2,(H,19,20)(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoic acid?
(2S)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoic acid has a molecular weight of 303.36 g/mol, XLogP of 1.41, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 57285552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).