benzyl (2S)-2-[[(2S)-2-amino-2-methyl-3-(4-nitrophenyl)propanoyl]amino]propanoate

C20H23N3O5 — CID 101107060

IUPACbenzyl (2S)-2-[[(2S)-2-amino-2-methyl-3-(4-nitrophenyl)propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@@](C)(N)Cc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H23N3O5/c1-14(18(24)28-13-16-6-4-3-5-7-16)22-19(25)20(2,21)12-15-8-10-17(11-9-15)23(26)27/h3-11,14H,12-13,21H2,1-2H3,(H,22,25)/t14-,20-/m0/s1
InChIKeyHIKRQRPNJZONLH-XOBRGWDASA-N
MW385.42 g/mol
LogP2.10
Rot. Bonds8

About benzyl (2S)-2-[[(2S)-2-amino-2-methyl-3-(4-nitrophenyl)propanoyl]amino]propanoate

benzyl (2S)-2-[[(2S)-2-amino-2-methyl-3-(4-nitrophenyl)propanoyl]amino]propanoate (PubChem CID 101107060) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-amino-2-methyl-3-(4-nitrophenyl)propanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-amino-2-methyl-3-(4-nitrophenyl)propanoyl]amino]propanoate
PubChem CID101107060
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Namebenzyl (2S)-2-[[(2S)-2-amino-2-methyl-3-(4-nitrophenyl)propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@@](C)(N)Cc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H23N3O5/c1-14(18(24)28-13-16-6-4-3-5-7-16)22-19(25)20(2,21)12-15-8-10-17(11-9-15)23(26)27/h3-11,14H,12-13,21H2,1-2H3,(H,22,25)/t14-,20-/m0/s1
InChIKeyHIKRQRPNJZONLH-XOBRGWDASA-N
XLogP2.10
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.10
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'}

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Related Compounds

benzyl (2S)-2-[[(2R)-2-amino-2-methyl-3-(4-nitrophenyl)propanoyl]amino]propanoate
CID 10992642
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
(4-nitrophenyl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842104
(4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 78765354
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
(4-nitrophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617131
benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 74765224
(2-oxo-2-phenylmethoxyethyl) (2S)-2-(2,2-dimethylpropanoylamino)propanoate
CID 134410908
(4-nitrophenyl)methyl 4-methyl-3-oxo-5-phenylmethoxypentanoate
CID 14348493

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-amino-2-methyl-3-(4-nitrophenyl)propanoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-amino-2-methyl-3-(4-nitrophenyl)propanoyl]amino]propanoate (CID 101107060) is benzyl (2S)-2-[[(2S)-2-amino-2-methyl-3-(4-nitrophenyl)propanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-amino-2-methyl-3-(4-nitrophenyl)propanoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-amino-2-methyl-3-(4-nitrophenyl)propanoyl]amino]propanoate is C[C@H](NC(=O)[C@@](C)(N)Cc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-amino-2-methyl-3-(4-nitrophenyl)propanoyl]amino]propanoate?
The InChIKey is HIKRQRPNJZONLH-XOBRGWDASA-N. The full InChI is InChI=1S/C20H23N3O5/c1-14(18(24)28-13-16-6-4-3-5-7-16)22-19(25)20(2,21)12-15-8-10-17(11-9-15)23(26)27/h3-11,14H,12-13,21H2,1-2H3,(H,22,25)/t14-,20-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-amino-2-methyl-3-(4-nitrophenyl)propanoyl]amino]propanoate?
benzyl (2S)-2-[[(2S)-2-amino-2-methyl-3-(4-nitrophenyl)propanoyl]amino]propanoate has a molecular weight of 385.42 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-amino-2-methyl-3-(4-nitrophenyl)propanoyl]amino]propanoate is sourced from PubChem (CID 101107060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).