(2R)-3-[(3S)-2,3-dihydro-1H-indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

C19H20N2O4 — CID 124630636

IUPAC(2R)-3-[(3S)-2,3-dihydro-1H-indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@H](C[C@@H]1CNc2ccccc21)C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H20N2O4/c22-18(23)17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)25-12-13-6-2-1-3-7-13/h1-9,14,17,20H,10-12H2,(H,21,24)(H,22,23)/t14-,17-/m1/s1
InChIKeyQCKYOWWURMVAIE-RHSMWYFYSA-N
MW340.38 g/mol
LogP2.97
Rot. Bonds6

About (2R)-3-[(3S)-2,3-dihydro-1H-indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

(2R)-3-[(3S)-2,3-dihydro-1H-indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 124630636) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is (2R)-3-[(3S)-2,3-dihydro-1H-indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[(3S)-2,3-dihydro-1H-indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID124630636
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name(2R)-3-[(3S)-2,3-dihydro-1H-indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@H](C[C@@H]1CNc2ccccc21)C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H20N2O4/c22-18(23)17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)25-12-13-6-2-1-3-7-13/h1-9,14,17,20H,10-12H2,(H,21,24)(H,22,23)/t14-,17-/m1/s1
InChIKeyQCKYOWWURMVAIE-RHSMWYFYSA-N
XLogP2.97
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-3-[(3S)-2,3-dihydro-1H-indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 11256738
3-(2-oxo-1,3-dihydroindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 76625402
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
benzyl N-(2,3-dihydro-1H-indol-3-yl)carbamate;hydrochloride
CID 139270731
cis-(1R,2S)-2-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]cyclopropane-1-carboxylic acid
CID 54279840
(2S)-4-amino-2-[[2-(2,3-dihydro-1H-indol-3-yl)acetyl]amino]-4-oxobutanoic acid
CID 103870152
(2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129353954
(2S)-3-cyclobutyloxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 170745120
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
(2S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18641965

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(3S)-2,3-dihydro-1H-indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2R)-3-[(3S)-2,3-dihydro-1H-indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 124630636) is (2R)-3-[(3S)-2,3-dihydro-1H-indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2R)-3-[(3S)-2,3-dihydro-1H-indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2R)-3-[(3S)-2,3-dihydro-1H-indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(N[C@H](C[C@@H]1CNc2ccccc21)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2R)-3-[(3S)-2,3-dihydro-1H-indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is QCKYOWWURMVAIE-RHSMWYFYSA-N. The full InChI is InChI=1S/C19H20N2O4/c22-18(23)17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)25-12-13-6-2-1-3-7-13/h1-9,14,17,20H,10-12H2,(H,21,24)(H,22,23)/t14-,17-/m1/s1.
What are the key properties of (2R)-3-[(3S)-2,3-dihydro-1H-indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
(2R)-3-[(3S)-2,3-dihydro-1H-indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 340.38 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(3S)-2,3-dihydro-1H-indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 124630636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).