(3R)-3-(1H-indol-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid

C19H18N2O4 — CID 34177615

IUPAC(3R)-3-(1H-indol-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C19H18N2O4/c22-18(23)10-17(15-11-20-16-9-5-4-8-14(15)16)21-19(24)25-12-13-6-2-1-3-7-13/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23)/t17-/m1/s1
InChIKeyICVQLSABHOWLCC-QGZVFWFLSA-N
MW338.36 g/mol
LogP3.61
Rot. Bonds6

About (3R)-3-(1H-indol-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid

(3R)-3-(1H-indol-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 34177615) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (3R)-3-(1H-indol-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(3R)-3-(1H-indol-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID34177615
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name(3R)-3-(1H-indol-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C19H18N2O4/c22-18(23)10-17(15-11-20-16-9-5-4-8-14(15)16)21-19(24)25-12-13-6-2-1-3-7-13/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23)/t17-/m1/s1
InChIKeyICVQLSABHOWLCC-QGZVFWFLSA-N
XLogP3.61
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate
CID 71746013
benzyl N-[1-(1H-indol-3-yl)pentyl]carbamate
CID 71745840
(3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481074
benzyl N-[furan-3-yl(1H-indol-3-yl)methyl]carbamate
CID 71745838
benzyl N-[1H-indol-3-yl-(4-methoxyphenyl)methyl]carbamate
CID 71745835
benzyl N-[1-amino-3-(1H-indol-3-yl)-1,3-dioxopropan-2-yl]carbamate
CID 5086534
2-aminooxy-N-[1-(1H-indol-3-yl)-2-phenylmethoxyethyl]acetamide
CID 71065259
butyl N-[1-(1H-indol-3-yl)-3-oxopentyl]carbamate
CID 154324690
(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 6923352
benzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid
CID 171634662
(3R)-3-(5-chloro-2-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104980095
(3R)-3-(2-nitrophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481064

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1H-indol-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (3R)-3-(1H-indol-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid (CID 34177615) is (3R)-3-(1H-indol-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (3R)-3-(1H-indol-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (3R)-3-(1H-indol-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid is O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1c[nH]c2ccccc12.
What is the InChIKey of (3R)-3-(1H-indol-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is ICVQLSABHOWLCC-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H18N2O4/c22-18(23)10-17(15-11-20-16-9-5-4-8-14(15)16)21-19(24)25-12-13-6-2-1-3-7-13/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23)/t17-/m1/s1.
What are the key properties of (3R)-3-(1H-indol-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
(3R)-3-(1H-indol-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 338.36 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1H-indol-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 34177615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).