(2S)-2-(dimethylamino)-4-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]butanoic acid

C24H28N2O4 — CID 90162908

IUPAC(2S)-2-(dimethylamino)-4-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]butanoic acid
SMILESCN(C)[C@@H](CCc1ccc(C#CCCNC(=O)OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C24H28N2O4/c1-26(2)22(23(27)28)16-15-20-13-11-19(12-14-20)8-6-7-17-25-24(29)30-18-21-9-4-3-5-10-21/h3-5,9-14,22H,7,15-18H2,1-2H3,(H,25,29)(H,27,28)/t22-/m0/s1
InChIKeyBLCRWXNARZQQKE-QFIPXVFZSA-N
MW408.50 g/mol
LogP3.30
Rot. Bonds9

About (2S)-2-(dimethylamino)-4-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]butanoic acid

(2S)-2-(dimethylamino)-4-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]butanoic acid (PubChem CID 90162908) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-4-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-4-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]butanoic acid
PubChem CID90162908
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(2S)-2-(dimethylamino)-4-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]butanoic acid
SMILESCN(C)[C@@H](CCc1ccc(C#CCCNC(=O)OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C24H28N2O4/c1-26(2)22(23(27)28)16-15-20-13-11-19(12-14-20)8-6-7-17-25-24(29)30-18-21-9-4-3-5-10-21/h3-5,9-14,22H,7,15-18H2,1-2H3,(H,25,29)(H,27,28)/t22-/m0/s1
InChIKeyBLCRWXNARZQQKE-QFIPXVFZSA-N
XLogP3.30
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-2-(dimethylamino)-4-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-[4-[2-(methylamino)-2-oxoethyl]phenyl]but-3-ynyl]carbamate
CID 170463216
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate
CID 170462198
(E)-3-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid
CID 170463080
1-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid
CID 170463321
benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170462388
benzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate
CID 170462011
benzyl N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-ynyl]carbamate
CID 170462709
benzyl N-[4-(3-ethoxyphenyl)but-3-ynyl]carbamate
CID 170462454
2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462777
benzyl N-[4-[4-(2-oxo-3H-1,3-thiazol-4-yl)phenyl]but-3-ynyl]carbamate
CID 170463350

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-4-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]butanoic acid?
The IUPAC name of (2S)-2-(dimethylamino)-4-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]butanoic acid (CID 90162908) is (2S)-2-(dimethylamino)-4-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]butanoic acid.
What is the SMILES notation for (2S)-2-(dimethylamino)-4-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]butanoic acid?
The canonical SMILES for (2S)-2-(dimethylamino)-4-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]butanoic acid is CN(C)[C@@H](CCc1ccc(C#CCCNC(=O)OCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(dimethylamino)-4-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]butanoic acid?
The InChIKey is BLCRWXNARZQQKE-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-26(2)22(23(27)28)16-15-20-13-11-19(12-14-20)8-6-7-17-25-24(29)30-18-21-9-4-3-5-10-21/h3-5,9-14,22H,7,15-18H2,1-2H3,(H,25,29)(H,27,28)/t22-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-4-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]butanoic acid?
(2S)-2-(dimethylamino)-4-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]butanoic acid has a molecular weight of 408.50 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-4-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]butanoic acid is sourced from PubChem (CID 90162908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).