[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl] 3,5-dinitrobenzoate

C26H22N4O10 — CID 10864566

IUPAC[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl] 3,5-dinitrobenzoate
SMILESO=C(CNC(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C26H22N4O10/c31-23(15-27-26(34)39-16-18-9-5-2-6-10-18)28-22(11-17-7-3-1-4-8-17)25(33)40-24(32)19-12-20(29(35)36)14-21(13-19)30(37)38/h1-10,12-14,22H,11,15-16H2,(H,27,34)(H,28,31)/t22-/m0/s1
InChIKeyIZWFCGCJPLDBHM-QFIPXVFZSA-N
MW550.48 g/mol
LogP2.84
Rot. Bonds11

About [(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl] 3,5-dinitrobenzoate

[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl] 3,5-dinitrobenzoate (PubChem CID 10864566) has the molecular formula C26H22N4O10 and a molecular weight of 550.48 g/mol. Its IUPAC name is [(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl] 3,5-dinitrobenzoate
PubChem CID10864566
Molecular FormulaC26H22N4O10
Molecular Weight550.48 g/mol
Exact Mass550.13
IUPAC Name[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl] 3,5-dinitrobenzoate
SMILESO=C(CNC(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C26H22N4O10/c31-23(15-27-26(34)39-16-18-9-5-2-6-10-18)28-22(11-17-7-3-1-4-8-17)25(33)40-24(32)19-12-20(29(35)36)14-21(13-19)30(37)38/h1-10,12-14,22H,11,15-16H2,(H,27,34)(H,28,31)/t22-/m0/s1
InChIKeyIZWFCGCJPLDBHM-QFIPXVFZSA-N
XLogP2.84
TPSA197.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.48
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526571
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
(2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid
CID 102509784
(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 54179329
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
3-(4-hydroxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 3794429
(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
CID 14694143
benzyl N-[2-[[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]carbamate
CID 167053629
(2,3,4,5,6-pentachlorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 98513238
benzyl N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 12919697
benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate
CID 11104238
methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate
CID 171889386

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl] 3,5-dinitrobenzoate?
The IUPAC name of [(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl] 3,5-dinitrobenzoate (CID 10864566) is [(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl] 3,5-dinitrobenzoate?
The canonical SMILES for [(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl] 3,5-dinitrobenzoate is O=C(CNC(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of [(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl] 3,5-dinitrobenzoate?
The InChIKey is IZWFCGCJPLDBHM-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H22N4O10/c31-23(15-27-26(34)39-16-18-9-5-2-6-10-18)28-22(11-17-7-3-1-4-8-17)25(33)40-24(32)19-12-20(29(35)36)14-21(13-19)30(37)38/h1-10,12-14,22H,11,15-16H2,(H,27,34)(H,28,31)/t22-/m0/s1.
What are the key properties of [(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl] 3,5-dinitrobenzoate?
[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl] 3,5-dinitrobenzoate has a molecular weight of 550.48 g/mol, XLogP of 2.84, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 10864566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).