methyl 2-[[(2S)-2-acetamido-3-(4-nitrophenyl)propanoyl]amino]-2-methylpropanoate

C16H21N3O6 — CID 102347201

IUPACmethyl 2-[[(2S)-2-acetamido-3-(4-nitrophenyl)propanoyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(C)=O
InChIInChI=1S/C16H21N3O6/c1-10(20)17-13(14(21)18-16(2,3)15(22)25-4)9-11-5-7-12(8-6-11)19(23)24/h5-8,13H,9H2,1-4H3,(H,17,20)(H,18,21)/t13-/m0/s1
InChIKeyBFBPMDNNPOWWDA-ZDUSSCGKSA-N
MW351.36 g/mol
LogP0.71
Rot. Bonds7

About methyl 2-[[(2S)-2-acetamido-3-(4-nitrophenyl)propanoyl]amino]-2-methylpropanoate

methyl 2-[[(2S)-2-acetamido-3-(4-nitrophenyl)propanoyl]amino]-2-methylpropanoate (PubChem CID 102347201) has the molecular formula C16H21N3O6 and a molecular weight of 351.36 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-acetamido-3-(4-nitrophenyl)propanoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-acetamido-3-(4-nitrophenyl)propanoyl]amino]-2-methylpropanoate
PubChem CID102347201
Molecular FormulaC16H21N3O6
Molecular Weight351.36 g/mol
Exact Mass351.14
IUPAC Namemethyl 2-[[(2S)-2-acetamido-3-(4-nitrophenyl)propanoyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(C)=O
InChIInChI=1S/C16H21N3O6/c1-10(20)17-13(14(21)18-16(2,3)15(22)25-4)9-11-5-7-12(8-6-11)19(23)24/h5-8,13H,9H2,1-4H3,(H,17,20)(H,18,21)/t13-/m0/s1
InChIKeyBFBPMDNNPOWWDA-ZDUSSCGKSA-N
XLogP0.71
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 50.71
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'}

Analyze methyl 2-[[(2S)-2-acetamido-3-(4-nitrophenyl)propanoyl]amino]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-acetamido-N-(3-hydroxypropyl)-3-(4-nitrophenyl)propanamide
CID 88742419
methane;methyl (2R)-2-acetamido-3-[4-(hydroxyamino)phenyl]propanoate;methyl (2R)-2-acetamido-3-(4-nitrophenyl)propanoate
CID 159022172
methyl 2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoate
CID 175897741
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
2-[[2-acetamido-3-[4-(aminomethyl)phenyl]propanoyl]amino]-2-methylpropanamide
CID 138590894
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]acetic acid
CID 45034966
methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate
CID 59667753
2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 175282105
(2R)-2-acetamido-3-hydroxy-N-[(4-nitrophenyl)methyl]propanamide
CID 11822044

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-acetamido-3-(4-nitrophenyl)propanoyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[(2S)-2-acetamido-3-(4-nitrophenyl)propanoyl]amino]-2-methylpropanoate (CID 102347201) is methyl 2-[[(2S)-2-acetamido-3-(4-nitrophenyl)propanoyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[(2S)-2-acetamido-3-(4-nitrophenyl)propanoyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[(2S)-2-acetamido-3-(4-nitrophenyl)propanoyl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(C)=O.
What is the InChIKey of methyl 2-[[(2S)-2-acetamido-3-(4-nitrophenyl)propanoyl]amino]-2-methylpropanoate?
The InChIKey is BFBPMDNNPOWWDA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O6/c1-10(20)17-13(14(21)18-16(2,3)15(22)25-4)9-11-5-7-12(8-6-11)19(23)24/h5-8,13H,9H2,1-4H3,(H,17,20)(H,18,21)/t13-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-acetamido-3-(4-nitrophenyl)propanoyl]amino]-2-methylpropanoate?
methyl 2-[[(2S)-2-acetamido-3-(4-nitrophenyl)propanoyl]amino]-2-methylpropanoate has a molecular weight of 351.36 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-acetamido-3-(4-nitrophenyl)propanoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 102347201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).