(2S)-2-[[amino(benzyl)carbamoyl]amino]propanoic acid

C11H15N3O3 — CID 139928126

IUPAC(2S)-2-[[amino(benzyl)carbamoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)N(N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H15N3O3/c1-8(10(15)16)13-11(17)14(12)7-9-5-3-2-4-6-9/h2-6,8H,7,12H2,1H3,(H,13,17)(H,15,16)/t8-/m0/s1
InChIKeyIVJODVGXAOKJBP-QMMMGPOBSA-N
MW237.26 g/mol
LogP0.55
Rot. Bonds4

About (2S)-2-[[amino(benzyl)carbamoyl]amino]propanoic acid

(2S)-2-[[amino(benzyl)carbamoyl]amino]propanoic acid (PubChem CID 139928126) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is (2S)-2-[[amino(benzyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[amino(benzyl)carbamoyl]amino]propanoic acid
PubChem CID139928126
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name(2S)-2-[[amino(benzyl)carbamoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)N(N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H15N3O3/c1-8(10(15)16)13-11(17)14(12)7-9-5-3-2-4-6-9/h2-6,8H,7,12H2,1H3,(H,13,17)(H,15,16)/t8-/m0/s1
InChIKeyIVJODVGXAOKJBP-QMMMGPOBSA-N
XLogP0.55
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[2-[benzyl(methyl)amino]propanoylamino]propanoic acid
CID 119369701
amino(benzyl)carbamic acid
CID 18704089
(2S)-2-[[2-[benzoyl(benzyl)amino]acetyl]amino]propanoic acid
CID 157056155
phenyl (2S)-2-(dibenzylcarbamoylamino)propanoate
CID 54544235
1,1-dibenzyl-3-propan-2-ylurea
CID 23988482
2-[[methyl(phenyl)carbamoyl]amino]propanoic acid
CID 61187226
amino(benzyl)carbamic acid;2-hydrazinylbutanedioic acid
CID 70182477
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]propanoic acid
CID 104984248
ethyl 2-[[amino(benzyl)carbamoyl]amino]acetate
CID 13133641
(2R)-2-(2-phenylethylamino)propanoic acid
CID 83194551
(2S)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 78971015
2-[[benzyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 61183896

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[amino(benzyl)carbamoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[amino(benzyl)carbamoyl]amino]propanoic acid (CID 139928126) is (2S)-2-[[amino(benzyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[amino(benzyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[amino(benzyl)carbamoyl]amino]propanoic acid is C[C@H](NC(=O)N(N)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[amino(benzyl)carbamoyl]amino]propanoic acid?
The InChIKey is IVJODVGXAOKJBP-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-8(10(15)16)13-11(17)14(12)7-9-5-3-2-4-6-9/h2-6,8H,7,12H2,1H3,(H,13,17)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[[amino(benzyl)carbamoyl]amino]propanoic acid?
(2S)-2-[[amino(benzyl)carbamoyl]amino]propanoic acid has a molecular weight of 237.26 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[amino(benzyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 139928126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).