(2S)-2-[[(2S)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]propanoic acid

C14H18N2O5 — CID 70695253

IUPAC(2S)-2-[[(2S)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](CC(=O)NO)Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t9-,11-/m0/s1
InChIKeyOJCFZTVYDSKXNM-ONGXEEELSA-N
MW294.31 g/mol
LogP0.33
Rot. Bonds7

About (2S)-2-[[(2S)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]propanoic acid (PubChem CID 70695253) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]propanoic acid
PubChem CID70695253
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(2S)-2-[[(2S)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](CC(=O)NO)Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t9-,11-/m0/s1
InChIKeyOJCFZTVYDSKXNM-ONGXEEELSA-N
XLogP0.33
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.33
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]propanoic acid (CID 70695253) is (2S)-2-[[(2S)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](CC(=O)NO)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is OJCFZTVYDSKXNM-ONGXEEELSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t9-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 294.31 g/mol, XLogP of 0.33, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 70695253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).