(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid

C18H18N2O2 — CID 11483261

IUPAC(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)NCc1ccccc1
InChIInChI=1S/C18H18N2O2/c21-18(22)17(19-11-13-6-2-1-3-7-13)10-14-12-20-16-9-5-4-8-15(14)16/h1-9,12,17,19-20H,10-11H2,(H,21,22)/t17-/m0/s1
InChIKeyYJOWHGZQECXOGW-KRWDZBQOSA-N
MW294.35 g/mol
LogP2.95
Rot. Bonds6

About (2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid

(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 11483261) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
PubChem CID11483261
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)NCc1ccccc1
InChIInChI=1S/C18H18N2O2/c21-18(22)17(19-11-13-6-2-1-3-7-13)10-14-12-20-16-9-5-4-8-15(14)16/h1-9,12,17,19-20H,10-11H2,(H,21,22)/t17-/m0/s1
InChIKeyYJOWHGZQECXOGW-KRWDZBQOSA-N
XLogP2.95
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987410
3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 68812625
2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 17213314
(2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid
CID 51997757
3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid
CID 88772497
2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 75310465
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
(2S)-3-(1H-indol-3-yl)-2-[(2-phenylmethoxynaphthalen-1-yl)methylamino]propanoic acid
CID 51987484
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(2S)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51997906
(2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 29223982
3-(1H-indol-3-yl)-2-[(3-pyrimidin-2-yloxyphenyl)methylamino]propanoic acid
CID 17213642

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid (CID 11483261) is (2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)NCc1ccccc1.
What is the InChIKey of (2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is YJOWHGZQECXOGW-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18N2O2/c21-18(22)17(19-11-13-6-2-1-3-7-13)10-14-12-20-16-9-5-4-8-15(14)16/h1-9,12,17,19-20H,10-11H2,(H,21,22)/t17-/m0/s1.
What are the key properties of (2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 11483261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).