(2S)-2-[[(2S)-1,1-dihydroxy-3-[4-[(2-methoxybenzoyl)amino]phenyl]propan-2-yl]amino]-4-methylpentanoic acid

C23H30N2O6 — CID 142141665

IUPAC(2S)-2-[[(2S)-1,1-dihydroxy-3-[4-[(2-methoxybenzoyl)amino]phenyl]propan-2-yl]amino]-4-methylpentanoic acid
SMILESCOc1ccccc1C(=O)Nc1ccc(C[C@H](N[C@@H](CC(C)C)C(=O)O)C(O)O)cc1
InChIInChI=1S/C23H30N2O6/c1-14(2)12-18(22(27)28)25-19(23(29)30)13-15-8-10-16(11-9-15)24-21(26)17-6-4-5-7-20(17)31-3/h4-11,14,18-19,23,25,29-30H,12-13H2,1-3H3,(H,24,26)(H,27,28)/t18-,19-/m0/s1
InChIKeyQRTBCRMNARXPRG-OALUTQOASA-N
MW430.50 g/mol
LogP2.26
Rot. Bonds11

About (2S)-2-[[(2S)-1,1-dihydroxy-3-[4-[(2-methoxybenzoyl)amino]phenyl]propan-2-yl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-1,1-dihydroxy-3-[4-[(2-methoxybenzoyl)amino]phenyl]propan-2-yl]amino]-4-methylpentanoic acid (PubChem CID 142141665) has the molecular formula C23H30N2O6 and a molecular weight of 430.50 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1,1-dihydroxy-3-[4-[(2-methoxybenzoyl)amino]phenyl]propan-2-yl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1,1-dihydroxy-3-[4-[(2-methoxybenzoyl)amino]phenyl]propan-2-yl]amino]-4-methylpentanoic acid
PubChem CID142141665
Molecular FormulaC23H30N2O6
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC Name(2S)-2-[[(2S)-1,1-dihydroxy-3-[4-[(2-methoxybenzoyl)amino]phenyl]propan-2-yl]amino]-4-methylpentanoic acid
SMILESCOc1ccccc1C(=O)Nc1ccc(C[C@H](N[C@@H](CC(C)C)C(=O)O)C(O)O)cc1
InChIInChI=1S/C23H30N2O6/c1-14(2)12-18(22(27)28)25-19(23(29)30)13-15-8-10-16(11-9-15)24-21(26)17-6-4-5-7-20(17)31-3/h4-11,14,18-19,23,25,29-30H,12-13H2,1-3H3,(H,24,26)(H,27,28)/t18-,19-/m0/s1
InChIKeyQRTBCRMNARXPRG-OALUTQOASA-N
XLogP2.26
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 52.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-1,1-dihydroxy-3-[4-[(2-methoxybenzoyl)amino]phenyl]propan-2-yl]amino]-4-methylpentanoic 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

(2S)-2-[[(2S)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]-4-methylpentanoic acid
CID 142163724
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 42255886
N-[4-(benzylamino)phenyl]-2-methoxybenzamide
CID 112981909
2-methoxy-N-[4-[4-[(2-methoxybenzoyl)amino]phenyl]phenyl]benzamide
CID 3299583
2-propan-2-yloxy-N-[4-[(2-propan-2-yloxybenzoyl)amino]phenyl]benzamide
CID 17046033
N-(1-benzylpyridin-1-ium-4-yl)-2-methoxybenzamide
CID 162659038
(2R)-2-[[2-(2-methoxyphenyl)benzoyl]amino]-4-methylpentanoic acid
CID 167810272
N-[4-(hydrazinecarbonyl)phenyl]-2-methoxybenzamide
CID 139030098
methyl (2R)-4-methyl-2-[[2-[2-(phenylcarbamoyl)phenoxy]acetyl]amino]pentanoate
CID 9018532
3-[4-[(2-methoxy-5-methylsulfonylbenzoyl)amino]phenyl]-2-methylpropanoic acid
CID 120690055
N-[4-(N-ethylanilino)phenyl]-2-methoxybenzamide
CID 112986547
2-methoxy-N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130159

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1,1-dihydroxy-3-[4-[(2-methoxybenzoyl)amino]phenyl]propan-2-yl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1,1-dihydroxy-3-[4-[(2-methoxybenzoyl)amino]phenyl]propan-2-yl]amino]-4-methylpentanoic acid (CID 142141665) is (2S)-2-[[(2S)-1,1-dihydroxy-3-[4-[(2-methoxybenzoyl)amino]phenyl]propan-2-yl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1,1-dihydroxy-3-[4-[(2-methoxybenzoyl)amino]phenyl]propan-2-yl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1,1-dihydroxy-3-[4-[(2-methoxybenzoyl)amino]phenyl]propan-2-yl]amino]-4-methylpentanoic acid is COc1ccccc1C(=O)Nc1ccc(C[C@H](N[C@@H](CC(C)C)C(=O)O)C(O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-1,1-dihydroxy-3-[4-[(2-methoxybenzoyl)amino]phenyl]propan-2-yl]amino]-4-methylpentanoic acid?
The InChIKey is QRTBCRMNARXPRG-OALUTQOASA-N. The full InChI is InChI=1S/C23H30N2O6/c1-14(2)12-18(22(27)28)25-19(23(29)30)13-15-8-10-16(11-9-15)24-21(26)17-6-4-5-7-20(17)31-3/h4-11,14,18-19,23,25,29-30H,12-13H2,1-3H3,(H,24,26)(H,27,28)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1,1-dihydroxy-3-[4-[(2-methoxybenzoyl)amino]phenyl]propan-2-yl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-1,1-dihydroxy-3-[4-[(2-methoxybenzoyl)amino]phenyl]propan-2-yl]amino]-4-methylpentanoic acid has a molecular weight of 430.50 g/mol, XLogP of 2.26, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1,1-dihydroxy-3-[4-[(2-methoxybenzoyl)amino]phenyl]propan-2-yl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 142141665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).