(2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate

C30H26N2O7 — CID 102428389

IUPAC(2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
SMILESO=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)Oc1ccccc1[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C30H26N2O7/c33-29(39-28-14-8-7-13-27(28)32(35)36)26(31-30(34)38-21-24-11-5-2-6-12-24)19-22-15-17-25(18-16-22)37-20-23-9-3-1-4-10-23/h1-18,26H,19-21H2,(H,31,34)/t26-/m0/s1
InChIKeyPORKIVKUNBABRM-SANMLTNESA-N
MW526.55 g/mol
LogP5.62
Rot. Bonds11

About (2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate

(2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 102428389) has the molecular formula C30H26N2O7 and a molecular weight of 526.55 g/mol. Its IUPAC name is (2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Name(2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID102428389
Molecular FormulaC30H26N2O7
Molecular Weight526.55 g/mol
Exact Mass526.17
IUPAC Name(2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
SMILESO=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)Oc1ccccc1[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C30H26N2O7/c33-29(39-28-14-8-7-13-27(28)32(35)36)26(31-30(34)38-21-24-11-5-2-6-12-24)19-22-15-17-25(18-16-22)37-20-23-9-3-1-4-10-23/h1-18,26H,19-21H2,(H,31,34)/t26-/m0/s1
InChIKeyPORKIVKUNBABRM-SANMLTNESA-N
XLogP5.62
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.55
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
benzyl N-[(2S)-4-amino-3,4-dioxo-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 11339458
(2-nitrophenyl) (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 69426258
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 56694181
methyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135866
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
methyl (2R)-3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135996
benzyl N-[(2S)-5-amino-1-[2-[2-(2-nitrophenoxy)acetyl]hydrazinyl]-1,5-dioxopentan-2-yl]carbamate
CID 55937927
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of (2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate (CID 102428389) is (2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for (2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for (2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate is O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)Oc1ccccc1[N+](=O)[O-])OCc1ccccc1.
What is the InChIKey of (2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is PORKIVKUNBABRM-SANMLTNESA-N. The full InChI is InChI=1S/C30H26N2O7/c33-29(39-28-14-8-7-13-27(28)32(35)36)26(31-30(34)38-21-24-11-5-2-6-12-24)19-22-15-17-25(18-16-22)37-20-23-9-3-1-4-10-23/h1-18,26H,19-21H2,(H,31,34)/t26-/m0/s1.
What are the key properties of (2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate?
(2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 526.55 g/mol, XLogP of 5.62, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 102428389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).