ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate

C23H25N3O5 — CID 10622194

IUPACethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H25N3O5/c1-2-30-21(27)14-25-22(28)20(12-17-13-24-19-11-7-6-10-18(17)19)26-23(29)31-15-16-8-4-3-5-9-16/h3-11,13,20,24H,2,12,14-15H2,1H3,(H,25,28)(H,26,29)/t20-/m1/s1
InChIKeyATGRSTQNQQGELS-HXUWFJFHSA-N
MW423.47 g/mol
LogP2.68
Rot. Bonds9

About ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate

ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate (PubChem CID 10622194) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
PubChem CID10622194
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Nameethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H25N3O5/c1-2-30-21(27)14-25-22(28)20(12-17-13-24-19-11-7-6-10-18(17)19)26-23(29)31-15-16-8-4-3-5-9-16/h3-11,13,20,24H,2,12,14-15H2,1H3,(H,25,28)(H,26,29)/t20-/m1/s1
InChIKeyATGRSTQNQQGELS-HXUWFJFHSA-N
XLogP2.68
TPSA109.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
ethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate
CID 101206740
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
benzyl N-[3-(1H-indol-3-yl)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamate
CID 3101232
benzyl N-[(2S)-1-(butan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24638515
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylpropylamino)propan-2-yl]carbamate
CID 24543714
benzyl 2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoyl]amino]acetate
CID 7072534
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
benzyl N-[(2S)-1-[[2-[(dimethylamino)methyl]phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24550315
benzyl N-[(2S)-1-[(2-chlorophenyl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24537097
benzyl N-[3-(1H-indol-3-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 146564865

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate (CID 10622194) is ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate is CCOC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate?
The InChIKey is ATGRSTQNQQGELS-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-2-30-21(27)14-25-22(28)20(12-17-13-24-19-11-7-6-10-18(17)19)26-23(29)31-15-16-8-4-3-5-9-16/h3-11,13,20,24H,2,12,14-15H2,1H3,(H,25,28)(H,26,29)/t20-/m1/s1.
What are the key properties of ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate?
ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate has a molecular weight of 423.47 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate is sourced from PubChem (CID 10622194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).