propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate

C21H25N3O5 — CID 119949158

IUPACpropan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate
SMILESCC(C)OC(=O)CC(NC(=O)CC(N)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O5/c1-14(2)29-21(26)13-18(16-10-6-7-11-19(16)24(27)28)23-20(25)12-17(22)15-8-4-3-5-9-15/h3-11,14,17-18H,12-13,22H2,1-2H3,(H,23,25)
InChIKeySXFZPAIFXHLLPI-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.18
Rot. Bonds9

About propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate

propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate (PubChem CID 119949158) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate
PubChem CID119949158
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Namepropan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate
SMILESCC(C)OC(=O)CC(NC(=O)CC(N)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O5/c1-14(2)29-21(26)13-18(16-10-6-7-11-19(16)24(27)28)23-20(25)12-17(22)15-8-4-3-5-9-15/h3-11,14,17-18H,12-13,22H2,1-2H3,(H,23,25)
InChIKeySXFZPAIFXHLLPI-UHFFFAOYSA-N
XLogP3.18
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.18
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

propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
propan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
CID 120984159
propan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate
CID 56567837
propan-2-yl 3-[[2-[benzoyl(methyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55567105
propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637872
propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 51257124
propan-2-yl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55440052
propan-2-yl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55649399
propan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 43041638
propan-2-yl 3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55439881
propan-2-yl 3-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-nitrophenyl)propanoate
CID 55608305
propan-2-yl 3-[[2-[methyl(thiophen-2-ylsulfonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 46637804

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate (CID 119949158) is propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate is CC(C)OC(=O)CC(NC(=O)CC(N)c1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate?
The InChIKey is SXFZPAIFXHLLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-14(2)29-21(26)13-18(16-10-6-7-11-19(16)24(27)28)23-20(25)12-17(22)15-8-4-3-5-9-15/h3-11,14,17-18H,12-13,22H2,1-2H3,(H,23,25).
What are the key properties of propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate has a molecular weight of 399.45 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 119949158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).