2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoic acid

C17H25N3O6 — CID 22722710

IUPAC2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoic acid
SMILESCC(C)CCN(CCO)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C17H25N3O6/c1-12(2)7-8-19(9-10-21)17(24)18-15(16(22)23)11-13-3-5-14(6-4-13)20(25)26/h3-6,12,15,21H,7-11H2,1-2H3,(H,18,24)(H,22,23)
InChIKeyMDZYISDCBWXFNA-UHFFFAOYSA-N
MW367.40 g/mol
LogP1.64
Rot. Bonds10

About 2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoic acid

2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoic acid (PubChem CID 22722710) has the molecular formula C17H25N3O6 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoic acid
PubChem CID22722710
Molecular FormulaC17H25N3O6
Molecular Weight367.40 g/mol
Exact Mass367.17
IUPAC Name2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoic acid
SMILESCC(C)CCN(CCO)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C17H25N3O6/c1-12(2)7-8-19(9-10-21)17(24)18-15(16(22)23)11-13-3-5-14(6-4-13)20(25)26/h3-6,12,15,21H,7-11H2,1-2H3,(H,18,24)(H,22,23)
InChIKeyMDZYISDCBWXFNA-UHFFFAOYSA-N
XLogP1.64
TPSA133.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 51.64
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-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 175282105
benzyl (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 91076699
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
(2R)-2-[bis(3-methylbutyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107870556
(2S)-3-(4-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 54228721
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
(2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid
CID 69018193
(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 139981275
(2S)-2-[[2-carboxyethyl(2-methylpropyl)carbamoyl]amino]-3-[4-(2-phenylphenyl)phenyl]propanoic acid
CID 18393186
2-[[ethyl-[(4-nitrophenyl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 166680311
(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
CID 102317776
2-(dipropylcarbamoylamino)-3-phenylpropanoic acid
CID 3396310

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoic acid?
The IUPAC name of 2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoic acid (CID 22722710) is 2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoic acid?
The canonical SMILES for 2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoic acid is CC(C)CCN(CCO)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoic acid?
The InChIKey is MDZYISDCBWXFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6/c1-12(2)7-8-19(9-10-21)17(24)18-15(16(22)23)11-13-3-5-14(6-4-13)20(25)26/h3-6,12,15,21H,7-11H2,1-2H3,(H,18,24)(H,22,23).
What are the key properties of 2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoic acid?
2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoic acid has a molecular weight of 367.40 g/mol, XLogP of 1.64, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 22722710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).