(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate

C19H17N2O4- — CID 6923352

IUPAC(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])OCc1ccccc1
InChIInChI=1S/C19H18N2O4/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/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23)/p-1/t17-/m1/s1
InChIKeyAHYFYYVVAXRMKB-QGZVFWFLSA-M
MW337.36 g/mol
LogP1.76
Rot. Bonds6

About (2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate

(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 6923352) has the molecular formula C19H17N2O4- and a molecular weight of 337.36 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID6923352
Molecular FormulaC19H17N2O4-
Molecular Weight337.36 g/mol
Exact Mass337.12
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])OCc1ccccc1
InChIInChI=1S/C19H18N2O4/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/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23)/p-1/t17-/m1/s1
InChIKeyAHYFYYVVAXRMKB-QGZVFWFLSA-M
XLogP1.76
TPSA94.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(1H-indol-3-yl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 86308240
benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 67908238
benzyl N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7997575
benzyl N-[(2S)-1-(butan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24638515
benzyl 3-(1H-indol-3-yl)-2-(thiophen-3-ylmethoxycarbonylamino)propanoate
CID 6734109
benzyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 21074410
benzyl N-[(2S)-1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 9209002
(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
CID 26792976

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate (CID 6923352) is (2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate is O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])OCc1ccccc1.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is AHYFYYVVAXRMKB-QGZVFWFLSA-M. The full InChI is InChI=1S/C19H18N2O4/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/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23)/p-1/t17-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?
(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 337.36 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 6923352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).