2-amino-3-[4-[[methyl(nitroso)carbamoyl]amino]phenyl]propanoic acid

C11H14N4O4 — CID 23271553

IUPAC2-amino-3-[4-[[methyl(nitroso)carbamoyl]amino]phenyl]propanoic acid
SMILESCN(N=O)C(=O)Nc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C11H14N4O4/c1-15(14-19)11(18)13-8-4-2-7(3-5-8)6-9(12)10(16)17/h2-5,9H,6,12H2,1H3,(H,13,18)(H,16,17)
InChIKeyRTPJGOJPGDPVGZ-UHFFFAOYSA-N
MW266.26 g/mol
LogP0.79
Rot. Bonds5

About 2-amino-3-[4-[[methyl(nitroso)carbamoyl]amino]phenyl]propanoic acid

2-amino-3-[4-[[methyl(nitroso)carbamoyl]amino]phenyl]propanoic acid (PubChem CID 23271553) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is 2-amino-3-[4-[[methyl(nitroso)carbamoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[[methyl(nitroso)carbamoyl]amino]phenyl]propanoic acid
PubChem CID23271553
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name2-amino-3-[4-[[methyl(nitroso)carbamoyl]amino]phenyl]propanoic acid
SMILESCN(N=O)C(=O)Nc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C11H14N4O4/c1-15(14-19)11(18)13-8-4-2-7(3-5-8)6-9(12)10(16)17/h2-5,9H,6,12H2,1H3,(H,13,18)(H,16,17)
InChIKeyRTPJGOJPGDPVGZ-UHFFFAOYSA-N
XLogP0.79
TPSA125.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid
CID 87167092
(2S)-2-amino-3-[4-(methylcarbamoylamino)phenyl]propanoic acid
CID 66819935
(2S)-2-amino-3-[4-(phenylcarbamoylamino)phenyl]propanoic acid
CID 130323270
[4-[(2S)-2-amino-3-oxobutyl]phenyl]carbamic acid;uranium
CID 157140877
(2S)-2-amino-3-[4-[(2-amino-3-sulfanylpropanoyl)amino]phenyl]propanoic acid
CID 88968357
(2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid
CID 130323263
2-amino-3-[4-(ethylamino)phenyl]propanoic acid;dihydrochloride
CID 22603322
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015
2-amino-3-[4-(2-oxopropylamino)phenyl]propanoic acid;ethane
CID 145486712
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
2-amino-3-[4-[(2-arsanyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid
CID 173094516

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[[methyl(nitroso)carbamoyl]amino]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[[methyl(nitroso)carbamoyl]amino]phenyl]propanoic acid (CID 23271553) is 2-amino-3-[4-[[methyl(nitroso)carbamoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[[methyl(nitroso)carbamoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[[methyl(nitroso)carbamoyl]amino]phenyl]propanoic acid is CN(N=O)C(=O)Nc1ccc(CC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-[4-[[methyl(nitroso)carbamoyl]amino]phenyl]propanoic acid?
The InChIKey is RTPJGOJPGDPVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c1-15(14-19)11(18)13-8-4-2-7(3-5-8)6-9(12)10(16)17/h2-5,9H,6,12H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 2-amino-3-[4-[[methyl(nitroso)carbamoyl]amino]phenyl]propanoic acid?
2-amino-3-[4-[[methyl(nitroso)carbamoyl]amino]phenyl]propanoic acid has a molecular weight of 266.26 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[[methyl(nitroso)carbamoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 23271553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).