tert-butyl-[[4-[[(2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]phenyl]methyl]carbamic acid

C23H29N3O6 — CID 68917299

IUPACtert-butyl-[[4-[[(2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]phenyl]methyl]carbamic acid
SMILESCc1ccc(NC(=O)[C@H](O)[C@@H](O)C(=O)Nc2ccc(CN(C(=O)O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H29N3O6/c1-14-5-9-16(10-6-14)24-20(29)18(27)19(28)21(30)25-17-11-7-15(8-12-17)13-26(22(31)32)23(2,3)4/h5-12,18-19,27-28H,13H2,1-4H3,(H,24,29)(H,25,30)(H,31,32)/t18-,19-/m1/s1
InChIKeyODXLRLJHEBGLHR-RTBURBONSA-N
MW443.50 g/mol
LogP2.57
Rot. Bonds7

About tert-butyl-[[4-[[(2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]phenyl]methyl]carbamic acid

tert-butyl-[[4-[[(2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]phenyl]methyl]carbamic acid (PubChem CID 68917299) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is tert-butyl-[[4-[[(2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]phenyl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[4-[[(2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]phenyl]methyl]carbamic acid
PubChem CID68917299
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Nametert-butyl-[[4-[[(2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]phenyl]methyl]carbamic acid
SMILESCc1ccc(NC(=O)[C@H](O)[C@@H](O)C(=O)Nc2ccc(CN(C(=O)O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H29N3O6/c1-14-5-9-16(10-6-14)24-20(29)18(27)19(28)21(30)25-17-11-7-15(8-12-17)13-26(22(31)32)23(2,3)4/h5-12,18-19,27-28H,13H2,1-4H3,(H,24,29)(H,25,30)(H,31,32)/t18-,19-/m1/s1
InChIKeyODXLRLJHEBGLHR-RTBURBONSA-N
XLogP2.57
TPSA139.20 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze tert-butyl-[[4-[[(2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]phenyl]methyl]carbamic 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

[4-[(3-benzamido-2-hydroxy-3-phenylpropanoyl)amino]phenyl]methyl-tert-butylcarbamic acid
CID 66658222
3-[tert-butyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid
CID 60828619
1-[4-[[bis[[4-[(4-methylphenyl)carbamoylamino]phenyl]methyl]amino]methyl]phenyl]-3-(4-methylphenyl)urea
CID 72544901
2-[acetyl(tert-butyl)amino]-N-(4-methylphenyl)acetamide
CID 113166147
(2R,3R)-4-(4-fluoroanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 828970
(2R)-N-(4-acetylphenyl)-2-[methyl-[(4-methylphenyl)methyl]amino]propanamide
CID 8517311
4-[tert-butyl-[(4-methylphenyl)methyl]amino]-4-oxobut-2-enoate
CID 6999226
2-ethyl-N-[4-[(4-methylphenyl)methylamino]phenyl]butanamide
CID 112982147
N-(4-methoxyphenyl)-2-methyl-2-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 43820761
2,3-dihydroxy-N-methyl-N'-(4-phenylphenyl)butanediamide
CID 143478445
N,2-bis(4-methylphenyl)butanamide
CID 2750915
2-hydroxy-N-(4-methylphenyl)-2-phenylacetamide
CID 3709657

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-[[(2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]phenyl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[4-[[(2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]phenyl]methyl]carbamic acid (CID 68917299) is tert-butyl-[[4-[[(2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]phenyl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[4-[[(2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]phenyl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[4-[[(2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]phenyl]methyl]carbamic acid is Cc1ccc(NC(=O)[C@H](O)[C@@H](O)C(=O)Nc2ccc(CN(C(=O)O)C(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl-[[4-[[(2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]phenyl]methyl]carbamic acid?
The InChIKey is ODXLRLJHEBGLHR-RTBURBONSA-N. The full InChI is InChI=1S/C23H29N3O6/c1-14-5-9-16(10-6-14)24-20(29)18(27)19(28)21(30)25-17-11-7-15(8-12-17)13-26(22(31)32)23(2,3)4/h5-12,18-19,27-28H,13H2,1-4H3,(H,24,29)(H,25,30)(H,31,32)/t18-,19-/m1/s1.
What are the key properties of tert-butyl-[[4-[[(2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]phenyl]methyl]carbamic acid?
tert-butyl-[[4-[[(2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]phenyl]methyl]carbamic acid has a molecular weight of 443.50 g/mol, XLogP of 2.57, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[4-[[(2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]phenyl]methyl]carbamic acid is sourced from PubChem (CID 68917299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).