propan-2-yl (3R)-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]-3-(2-nitrophenyl)propanoate

C23H29N3O6 — CID 40810469

IUPACpropan-2-yl (3R)-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]-3-(2-nitrophenyl)propanoate
SMILESCOc1ccc(C)cc1[C@H](C)NC(=O)N[C@H](CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H29N3O6/c1-14(2)32-22(27)13-19(17-8-6-7-9-20(17)26(29)30)25-23(28)24-16(4)18-12-15(3)10-11-21(18)31-5/h6-12,14,16,19H,13H2,1-5H3,(H2,24,25,28)/t16-,19+/m0/s1
InChIKeyDBVJQDHLKHDFNP-QFBILLFUSA-N
MW443.50 g/mol
LogP4.36
Rot. Bonds9

About propan-2-yl (3R)-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]-3-(2-nitrophenyl)propanoate

propan-2-yl (3R)-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]-3-(2-nitrophenyl)propanoate (PubChem CID 40810469) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is propan-2-yl (3R)-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl (3R)-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]-3-(2-nitrophenyl)propanoate
PubChem CID40810469
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Namepropan-2-yl (3R)-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]-3-(2-nitrophenyl)propanoate
SMILESCOc1ccc(C)cc1[C@H](C)NC(=O)N[C@H](CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H29N3O6/c1-14(2)32-22(27)13-19(17-8-6-7-9-20(17)26(29)30)25-23(28)24-16(4)18-12-15(3)10-11-21(18)31-5/h6-12,14,16,19H,13H2,1-5H3,(H2,24,25,28)/t16-,19+/m0/s1
InChIKeyDBVJQDHLKHDFNP-QFBILLFUSA-N
XLogP4.36
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.36
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-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55440052
1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[1-(2-methylphenyl)ethyl]urea
CID 42928249
propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637872
propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate
CID 119949158
propan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
CID 120984159
propan-2-yl 3-[(2-bromo-4-methylphenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate
CID 55564872
propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 51257124
propan-2-yl 3-[(2,5-dichlorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637762
propan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate
CID 56567837
propan-2-yl 3-[(2,5-difluorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 55440053
propan-2-yl 3-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637760

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3R)-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl (3R)-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]-3-(2-nitrophenyl)propanoate (CID 40810469) is propan-2-yl (3R)-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl (3R)-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl (3R)-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]-3-(2-nitrophenyl)propanoate is COc1ccc(C)cc1[C@H](C)NC(=O)N[C@H](CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl (3R)-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]-3-(2-nitrophenyl)propanoate?
The InChIKey is DBVJQDHLKHDFNP-QFBILLFUSA-N. The full InChI is InChI=1S/C23H29N3O6/c1-14(2)32-22(27)13-19(17-8-6-7-9-20(17)26(29)30)25-23(28)24-16(4)18-12-15(3)10-11-21(18)31-5/h6-12,14,16,19H,13H2,1-5H3,(H2,24,25,28)/t16-,19+/m0/s1.
What are the key properties of propan-2-yl (3R)-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]-3-(2-nitrophenyl)propanoate?
propan-2-yl (3R)-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]-3-(2-nitrophenyl)propanoate has a molecular weight of 443.50 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3R)-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 40810469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).