(2-nitrophenyl) (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate

C25H21N3O6 — CID 69426258

IUPAC(2-nitrophenyl) (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Oc1ccccc1[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C25H21N3O6/c29-24(34-23-13-7-6-12-22(23)28(31)32)21(14-18-15-26-20-11-5-4-10-19(18)20)27-25(30)33-16-17-8-2-1-3-9-17/h1-13,15,21,26H,14,16H2,(H,27,30)/t21-/m0/s1
InChIKeyDFFPCLXLSPHOFZ-NRFANRHFSA-N
MW459.46 g/mol
LogP4.52
Rot. Bonds8

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

(2-nitrophenyl) (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 69426258) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is (2-nitrophenyl) (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(2-nitrophenyl) (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID69426258
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Name(2-nitrophenyl) (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Oc1ccccc1[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C25H21N3O6/c29-24(34-23-13-7-6-12-22(23)28(31)32)21(14-18-15-26-20-11-5-4-10-19(18)20)27-25(30)33-16-17-8-2-1-3-9-17/h1-13,15,21,26H,14,16H2,(H,27,30)/t21-/m0/s1
InChIKeyDFFPCLXLSPHOFZ-NRFANRHFSA-N
XLogP4.52
TPSA123.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 6923352
methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 67908238
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
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
(2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 102428389
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 15755276
benzyl N-[(2S)-1-(butan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24638515
benzyl N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7997575

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl) (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of (2-nitrophenyl) (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate (CID 69426258) is (2-nitrophenyl) (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (2-nitrophenyl) (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for (2-nitrophenyl) (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Oc1ccccc1[N+](=O)[O-])OCc1ccccc1.
What is the InChIKey of (2-nitrophenyl) (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is DFFPCLXLSPHOFZ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21N3O6/c29-24(34-23-13-7-6-12-22(23)28(31)32)21(14-18-15-26-20-11-5-4-10-19(18)20)27-25(30)33-16-17-8-2-1-3-9-17/h1-13,15,21,26H,14,16H2,(H,27,30)/t21-/m0/s1.
What are the key properties of (2-nitrophenyl) (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?
(2-nitrophenyl) (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 459.46 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl) (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 69426258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).