(2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]propanoic acid

C12H17N3O3 — CID 78967872

IUPAC(2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)Nc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-8(11(16)17)13-12(18)14-9-4-6-10(7-5-9)15(2)3/h4-8H,1-3H3,(H,16,17)(H2,13,14,18)/t8-/m0/s1
InChIKeyFIYWDEHGANEKRN-QMMMGPOBSA-N
MW251.29 g/mol
LogP1.35
Rot. Bonds4

About (2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]propanoic acid

(2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]propanoic acid (PubChem CID 78967872) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]propanoic acid
PubChem CID78967872
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)Nc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-8(11(16)17)13-12(18)14-9-4-6-10(7-5-9)15(2)3/h4-8H,1-3H3,(H,16,17)(H2,13,14,18)/t8-/m0/s1
InChIKeyFIYWDEHGANEKRN-QMMMGPOBSA-N
XLogP1.35
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(4-fluorophenyl)carbamoylamino]propanoic acid
CID 20848024
2-[(4-phenylphenyl)carbamoylamino]propanoic acid
CID 62254578
(2R)-2-[[4-(dimethylamino)phenyl]carbamoylamino]pentanoic acid
CID 107566268
2-[(4-ethylphenyl)carbamoylamino]propanoic acid
CID 4026936
3-[[4-(dimethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid
CID 62670467
(2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61203719
(2R)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoic acid
CID 54991355
(2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid
CID 945760
(2R)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 51428415
1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]urea
CID 100973286
(2S)-2-[(4-propoxyphenyl)carbamoylamino]propanoic acid
CID 55059835
1-[4-(dimethylamino)phenyl]-3-ethenylurea
CID 108909228

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]propanoic acid (CID 78967872) is (2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]propanoic acid is C[C@H](NC(=O)Nc1ccc(N(C)C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]propanoic acid?
The InChIKey is FIYWDEHGANEKRN-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(11(16)17)13-12(18)14-9-4-6-10(7-5-9)15(2)3/h4-8H,1-3H3,(H,16,17)(H2,13,14,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]propanoic acid?
(2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]propanoic acid has a molecular weight of 251.29 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 78967872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).