(3R)-3-[(4-acetamidobenzoyl)amino]-4-(dimethylamino)butanoic acid

C15H21N3O4 — CID 89472604

IUPAC(3R)-3-[(4-acetamidobenzoyl)amino]-4-(dimethylamino)butanoic acid
SMILESCC(=O)Nc1ccc(C(=O)N[C@H](CC(=O)O)CN(C)C)cc1
InChIInChI=1S/C15H21N3O4/c1-10(19)16-12-6-4-11(5-7-12)15(22)17-13(8-14(20)21)9-18(2)3/h4-7,13H,8-9H2,1-3H3,(H,16,19)(H,17,22)(H,20,21)/t13-/m1/s1
InChIKeyVUMQRWVCSIJKRN-CYBMUJFWSA-N
MW307.35 g/mol
LogP0.78
Rot. Bonds7

About (3R)-3-[(4-acetamidobenzoyl)amino]-4-(dimethylamino)butanoic acid

(3R)-3-[(4-acetamidobenzoyl)amino]-4-(dimethylamino)butanoic acid (PubChem CID 89472604) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is (3R)-3-[(4-acetamidobenzoyl)amino]-4-(dimethylamino)butanoic acid.

Molecular Properties

Compound Name(3R)-3-[(4-acetamidobenzoyl)amino]-4-(dimethylamino)butanoic acid
PubChem CID89472604
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name(3R)-3-[(4-acetamidobenzoyl)amino]-4-(dimethylamino)butanoic acid
SMILESCC(=O)Nc1ccc(C(=O)N[C@H](CC(=O)O)CN(C)C)cc1
InChIInChI=1S/C15H21N3O4/c1-10(19)16-12-6-4-11(5-7-12)15(22)17-13(8-14(20)21)9-18(2)3/h4-7,13H,8-9H2,1-3H3,(H,16,19)(H,17,22)(H,20,21)/t13-/m1/s1
InChIKeyVUMQRWVCSIJKRN-CYBMUJFWSA-N
XLogP0.78
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetamidobenzoic acid;(2S)-1-(dimethylamino)propan-2-ol
CID 76964719
N-[1-(dimethylamino)-4-methylpentan-2-yl]-4-(ethylamino)benzamide
CID 62181781
4-acetamido-N-butan-2-ylbenzamide
CID 4540233
4-(dimethylamino)-3-[(4-pentylphenyl)carbamoylamino]butanoic acid
CID 163799275
4-(4-acetamidophenyl)-3-bromo-4-oxobutanoic acid
CID 79786902
4-acetamido-N-pentan-2-ylbenzamide
CID 2885822
3,3-bis(4-acetamidophenyl)propanoic acid
CID 20632812
1-(dimethylamino)propan-2-yl 4-acetamidobenzoate
CID 13475783
4-acetamido-N-(1-phenylethyl)benzamide
CID 2841785
4-acetamido-N-(1-methylsulfanylethyl)benzamide
CID 118982010
4-amino-N-[1-(dimethylamino)-3-phenylpropan-2-yl]benzamide;hydrochloride
CID 117067649
N-(4-acetylphenyl)-N'-[1-(dimethylamino)-4-methylpentan-2-yl]oxamide
CID 71888767

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-acetamidobenzoyl)amino]-4-(dimethylamino)butanoic acid?
The IUPAC name of (3R)-3-[(4-acetamidobenzoyl)amino]-4-(dimethylamino)butanoic acid (CID 89472604) is (3R)-3-[(4-acetamidobenzoyl)amino]-4-(dimethylamino)butanoic acid.
What is the SMILES notation for (3R)-3-[(4-acetamidobenzoyl)amino]-4-(dimethylamino)butanoic acid?
The canonical SMILES for (3R)-3-[(4-acetamidobenzoyl)amino]-4-(dimethylamino)butanoic acid is CC(=O)Nc1ccc(C(=O)N[C@H](CC(=O)O)CN(C)C)cc1.
What is the InChIKey of (3R)-3-[(4-acetamidobenzoyl)amino]-4-(dimethylamino)butanoic acid?
The InChIKey is VUMQRWVCSIJKRN-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-10(19)16-12-6-4-11(5-7-12)15(22)17-13(8-14(20)21)9-18(2)3/h4-7,13H,8-9H2,1-3H3,(H,16,19)(H,17,22)(H,20,21)/t13-/m1/s1.
What are the key properties of (3R)-3-[(4-acetamidobenzoyl)amino]-4-(dimethylamino)butanoic acid?
(3R)-3-[(4-acetamidobenzoyl)amino]-4-(dimethylamino)butanoic acid has a molecular weight of 307.35 g/mol, XLogP of 0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-acetamidobenzoyl)amino]-4-(dimethylamino)butanoic acid is sourced from PubChem (CID 89472604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).