2-(carbamoylamino)-2-[(3-chloro-4-nitrophenyl)methyl]-3-phenoxypropanoic acid

C17H16ClN3O6 — CID 54548495

IUPAC2-(carbamoylamino)-2-[(3-chloro-4-nitrophenyl)methyl]-3-phenoxypropanoic acid
SMILESNC(=O)NC(COc1ccccc1)(Cc1ccc([N+](=O)[O-])c(Cl)c1)C(=O)O
InChIInChI=1S/C17H16ClN3O6/c18-13-8-11(6-7-14(13)21(25)26)9-17(15(22)23,20-16(19)24)10-27-12-4-2-1-3-5-12/h1-8H,9-10H2,(H,22,23)(H3,19,20,24)
InChIKeyZIGBXLPBGFQDKI-UHFFFAOYSA-N
MW393.78 g/mol
LogP2.36
Rot. Bonds8

About 2-(carbamoylamino)-2-[(3-chloro-4-nitrophenyl)methyl]-3-phenoxypropanoic acid

2-(carbamoylamino)-2-[(3-chloro-4-nitrophenyl)methyl]-3-phenoxypropanoic acid (PubChem CID 54548495) has the molecular formula C17H16ClN3O6 and a molecular weight of 393.78 g/mol. Its IUPAC name is 2-(carbamoylamino)-2-[(3-chloro-4-nitrophenyl)methyl]-3-phenoxypropanoic acid.

Molecular Properties

Compound Name2-(carbamoylamino)-2-[(3-chloro-4-nitrophenyl)methyl]-3-phenoxypropanoic acid
PubChem CID54548495
Molecular FormulaC17H16ClN3O6
Molecular Weight393.78 g/mol
Exact Mass393.07
IUPAC Name2-(carbamoylamino)-2-[(3-chloro-4-nitrophenyl)methyl]-3-phenoxypropanoic acid
SMILESNC(=O)NC(COc1ccccc1)(Cc1ccc([N+](=O)[O-])c(Cl)c1)C(=O)O
InChIInChI=1S/C17H16ClN3O6/c18-13-8-11(6-7-14(13)21(25)26)9-17(15(22)23,20-16(19)24)10-27-12-4-2-1-3-5-12/h1-8H,9-10H2,(H,22,23)(H3,19,20,24)
InChIKeyZIGBXLPBGFQDKI-UHFFFAOYSA-N
XLogP2.36
TPSA144.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.78
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-chloro-1-nitro-4-(2,2,2-trifluoroethyl)benzene
CID 151045899
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CID 62113628
2-chloro-1-nitro-4-(phenylmethoxymethoxy)benzene
CID 104597857
2-(3-chloro-4-nitrophenoxy)-1-phenylethanone
CID 47443115
3-(3-chloro-4-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanamide
CID 62113973
5-[(3-chloro-4-nitrophenoxy)methyl]furan-2-carbohydrazide
CID 63570004
2-amino-6-(3-chloro-4-nitrophenoxy)-2-methylhexanoic acid
CID 62113975
2-(3-chloro-4-nitrophenoxy)butanamide
CID 62899545
1-(3-chloro-4-nitrophenoxy)-2-methylbutan-2-ol
CID 114496058
1-(4-chloro-3-nitrophenyl)-3-(phenoxymethyl)urea
CID 108888829
2-methyl-1-nitro-4-(phenoxymethyl)benzene
CID 156730430
(4-chloro-2-nitrophenyl) 2-phenoxyacetate
CID 4287531

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-2-[(3-chloro-4-nitrophenyl)methyl]-3-phenoxypropanoic acid?
The IUPAC name of 2-(carbamoylamino)-2-[(3-chloro-4-nitrophenyl)methyl]-3-phenoxypropanoic acid (CID 54548495) is 2-(carbamoylamino)-2-[(3-chloro-4-nitrophenyl)methyl]-3-phenoxypropanoic acid.
What is the SMILES notation for 2-(carbamoylamino)-2-[(3-chloro-4-nitrophenyl)methyl]-3-phenoxypropanoic acid?
The canonical SMILES for 2-(carbamoylamino)-2-[(3-chloro-4-nitrophenyl)methyl]-3-phenoxypropanoic acid is NC(=O)NC(COc1ccccc1)(Cc1ccc([N+](=O)[O-])c(Cl)c1)C(=O)O.
What is the InChIKey of 2-(carbamoylamino)-2-[(3-chloro-4-nitrophenyl)methyl]-3-phenoxypropanoic acid?
The InChIKey is ZIGBXLPBGFQDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O6/c18-13-8-11(6-7-14(13)21(25)26)9-17(15(22)23,20-16(19)24)10-27-12-4-2-1-3-5-12/h1-8H,9-10H2,(H,22,23)(H3,19,20,24).
What are the key properties of 2-(carbamoylamino)-2-[(3-chloro-4-nitrophenyl)methyl]-3-phenoxypropanoic acid?
2-(carbamoylamino)-2-[(3-chloro-4-nitrophenyl)methyl]-3-phenoxypropanoic acid has a molecular weight of 393.78 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-2-[(3-chloro-4-nitrophenyl)methyl]-3-phenoxypropanoic acid is sourced from PubChem (CID 54548495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).