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

C14H21N3O3S — CID 61203719

IUPAC(2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)Nc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C14H21N3O3S/c1-17(2)11-6-4-10(5-7-11)15-14(20)16-12(13(18)19)8-9-21-3/h4-7,12H,8-9H2,1-3H3,(H,18,19)(H2,15,16,20)/t12-/m0/s1
InChIKeySYKYPHAZOZJBBQ-LBPRGKRZSA-N
MW311.41 g/mol
LogP2.08
Rot. Bonds7

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

(2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 61203719) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is (2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID61203719
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name(2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)Nc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C14H21N3O3S/c1-17(2)11-6-4-10(5-7-11)15-14(20)16-12(13(18)19)8-9-21-3/h4-7,12H,8-9H2,1-3H3,(H,18,19)(H2,15,16,20)/t12-/m0/s1
InChIKeySYKYPHAZOZJBBQ-LBPRGKRZSA-N
XLogP2.08
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[3-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 115378421
(2R)-2-[[4-(dimethylamino)phenyl]carbamoylamino]pentanoic acid
CID 107566268
2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108896964
(2R)-2-[(4-carbamoylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909796
(2S)-2-[(4-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 28509770
(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2044140
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2025963
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910312
(2R)-2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910038
2-[(2-ethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3281721
(2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]propanoic acid
CID 78967872
4-methylsulfanyl-2-(1,2-oxazol-5-ylcarbamoylamino)butanoic acid
CID 108813989

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid (CID 61203719) is (2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)Nc1ccc(N(C)C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is SYKYPHAZOZJBBQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-17(2)11-6-4-10(5-7-11)15-14(20)16-12(13(18)19)8-9-21-3/h4-7,12H,8-9H2,1-3H3,(H,18,19)(H2,15,16,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 311.41 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61203719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).