(2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid

C10H13N3O4 — CID 87167092

IUPAC(2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(NC(=O)NO)cc1)C(=O)O
InChIInChI=1S/C10H13N3O4/c11-8(9(14)15)5-6-1-3-7(4-2-6)12-10(16)13-17/h1-4,8,17H,5,11H2,(H,14,15)(H2,12,13,16)/t8-/m0/s1
InChIKeyNOSIABGQKJWCAN-QMMMGPOBSA-N
MW239.23 g/mol
LogP0.15
Rot. Bonds4

About (2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid

(2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid (PubChem CID 87167092) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid
PubChem CID87167092
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name(2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(NC(=O)NO)cc1)C(=O)O
InChIInChI=1S/C10H13N3O4/c11-8(9(14)15)5-6-1-3-7(4-2-6)12-10(16)13-17/h1-4,8,17H,5,11H2,(H,14,15)(H2,12,13,16)/t8-/m0/s1
InChIKeyNOSIABGQKJWCAN-QMMMGPOBSA-N
XLogP0.15
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[4-(phenylcarbamoylamino)phenyl]propanoic acid
CID 130323270
(2S)-2-amino-3-[4-(methylcarbamoylamino)phenyl]propanoic acid
CID 66819935
(2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid
CID 130323263
(2S)-2-amino-3-[4-[(2-amino-3-sulfanylpropanoyl)amino]phenyl]propanoic acid
CID 88968357
2-amino-3-[4-[[methyl(nitroso)carbamoyl]amino]phenyl]propanoic acid
CID 23271553
2-amino-3-[4-(2-oxopropylamino)phenyl]propanoic acid;ethane
CID 145486712
[4-[(2S)-2-amino-3-oxobutyl]phenyl]carbamic acid;uranium
CID 157140877
(2R,4R)-2-amino-4-[[4-(phenylcarbamoylamino)phenyl]methyl]pentanedioic acid
CID 122404981
2-amino-3-[4-[(2-arsanyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid
CID 173094516
2-amino-3-[4-(ethylamino)phenyl]propanoic acid;dihydrochloride
CID 22603322
2-amino-3-[4-[[3-(diaminomethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid
CID 20666953
2-amino-3-[4-[[4-(carbamoylamino)-3-oxobutanoyl]amino]phenyl]propanoic acid
CID 87131224

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid (CID 87167092) is (2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid is N[C@@H](Cc1ccc(NC(=O)NO)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid?
The InChIKey is NOSIABGQKJWCAN-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13N3O4/c11-8(9(14)15)5-6-1-3-7(4-2-6)12-10(16)13-17/h1-4,8,17H,5,11H2,(H,14,15)(H2,12,13,16)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid?
(2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid has a molecular weight of 239.23 g/mol, XLogP of 0.15, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid is sourced from PubChem (CID 87167092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).