(2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid

C19H17FN2O4 — CID 94021235

IUPAC(2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H17FN2O4/c20-14-6-7-15-13(10-21-16(15)9-14)8-17(18(23)24)22-19(25)26-11-12-4-2-1-3-5-12/h1-7,9-10,17,21H,8,11H2,(H,22,25)(H,23,24)/t17-/m0/s1
InChIKeySAWUNKDNRRUMLC-KRWDZBQOSA-N
MW356.35 g/mol
LogP3.23
Rot. Bonds6

About (2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 94021235) has the molecular formula C19H17FN2O4 and a molecular weight of 356.35 g/mol. Its IUPAC name is (2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID94021235
Molecular FormulaC19H17FN2O4
Molecular Weight356.35 g/mol
Exact Mass356.12
IUPAC Name(2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H17FN2O4/c20-14-6-7-15-13(10-21-16(15)9-14)8-17(18(23)24)22-19(25)26-11-12-4-2-1-3-5-12/h1-7,9-10,17,21H,8,11H2,(H,22,25)(H,23,24)/t17-/m0/s1
InChIKeySAWUNKDNRRUMLC-KRWDZBQOSA-N
XLogP3.23
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309421
(2R)-3-(5-hydroxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54530999
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 107701737
(2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 132552390
(2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 71304179
3-(6-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23340088
benzyl N-[1-(3-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 42910074
(2R)-3-(7-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11510987
(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 6923352
(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 86308239
benzyl N-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24546888

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 94021235) is (2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is SAWUNKDNRRUMLC-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17FN2O4/c20-14-6-7-15-13(10-21-16(15)9-14)8-17(18(23)24)22-19(25)26-11-12-4-2-1-3-5-12/h1-7,9-10,17,21H,8,11H2,(H,22,25)(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 356.35 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 94021235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).