3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-methyl-4-phenyl-2-(1-phenylpropyl)pentanoic acid

C26H35NO6 — CID 170210482

IUPAC3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-methyl-4-phenyl-2-(1-phenylpropyl)pentanoic acid
SMILESCCC(c1ccccc1)C(C(=O)O)C(C(=O)NC(CO)(CO)CO)C(C)(C)c1ccccc1
InChIInChI=1S/C26H35NO6/c1-4-20(18-11-7-5-8-12-18)21(24(32)33)22(23(31)27-26(15-28,16-29)17-30)25(2,3)19-13-9-6-10-14-19/h5-14,20-22,28-30H,4,15-17H2,1-3H3,(H,27,31)(H,32,33)
InChIKeyPIATUKMHOJPSJZ-UHFFFAOYSA-N
MW457.57 g/mol
LogP2.31
Rot. Bonds12

About 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-methyl-4-phenyl-2-(1-phenylpropyl)pentanoic acid

3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-methyl-4-phenyl-2-(1-phenylpropyl)pentanoic acid (PubChem CID 170210482) has the molecular formula C26H35NO6 and a molecular weight of 457.57 g/mol. Its IUPAC name is 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-methyl-4-phenyl-2-(1-phenylpropyl)pentanoic acid.

Molecular Properties

Compound Name3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-methyl-4-phenyl-2-(1-phenylpropyl)pentanoic acid
PubChem CID170210482
Molecular FormulaC26H35NO6
Molecular Weight457.57 g/mol
Exact Mass457.25
IUPAC Name3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-methyl-4-phenyl-2-(1-phenylpropyl)pentanoic acid
SMILESCCC(c1ccccc1)C(C(=O)O)C(C(=O)NC(CO)(CO)CO)C(C)(C)c1ccccc1
InChIInChI=1S/C26H35NO6/c1-4-20(18-11-7-5-8-12-18)21(24(32)33)22(23(31)27-26(15-28,16-29)17-30)25(2,3)19-13-9-6-10-14-19/h5-14,20-22,28-30H,4,15-17H2,1-3H3,(H,27,31)(H,32,33)
InChIKeyPIATUKMHOJPSJZ-UHFFFAOYSA-N
XLogP2.31
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 52.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-3-(1-phenylpropyl)butanedioic acid
CID 20603732
2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenylacetamide
CID 107853090
N-[3-(hydroxymethyl)pentan-3-yl]-2-methoxy-2-phenylacetamide
CID 62521933
(2R)-2-amino-N-[3-(hydroxymethyl)pentan-3-yl]-2-phenylacetamide
CID 62520326
3-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenylpropanamide
CID 107852996
(2S)-2-amino-N-(1-hydroxy-2-phenylpropan-2-yl)-2-phenylacetamide
CID 105058224
(1-hydroxy-3-methyl-3-phenylbutan-2-yl)carbamic acid
CID 154356432
5-methyl-5-phenylhexane-1,2,3,4-tetracarboxylic acid
CID 21315531
2-ethyl-4-hydroxy-3-phenylbutanoic acid
CID 57232329
2-(carbamoylamino)-N-[3-(hydroxymethyl)pentan-3-yl]-2-phenylacetamide
CID 62521560
N-(1-hydroxy-2-phenylpropan-2-yl)propanamide
CID 105058812
2-ethyl-N-(2-phenylpropan-2-yl)butanamide
CID 13142331

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-methyl-4-phenyl-2-(1-phenylpropyl)pentanoic acid?
The IUPAC name of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-methyl-4-phenyl-2-(1-phenylpropyl)pentanoic acid (CID 170210482) is 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-methyl-4-phenyl-2-(1-phenylpropyl)pentanoic acid.
What is the SMILES notation for 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-methyl-4-phenyl-2-(1-phenylpropyl)pentanoic acid?
The canonical SMILES for 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-methyl-4-phenyl-2-(1-phenylpropyl)pentanoic acid is CCC(c1ccccc1)C(C(=O)O)C(C(=O)NC(CO)(CO)CO)C(C)(C)c1ccccc1.
What is the InChIKey of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-methyl-4-phenyl-2-(1-phenylpropyl)pentanoic acid?
The InChIKey is PIATUKMHOJPSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO6/c1-4-20(18-11-7-5-8-12-18)21(24(32)33)22(23(31)27-26(15-28,16-29)17-30)25(2,3)19-13-9-6-10-14-19/h5-14,20-22,28-30H,4,15-17H2,1-3H3,(H,27,31)(H,32,33).
What are the key properties of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-methyl-4-phenyl-2-(1-phenylpropyl)pentanoic acid?
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-methyl-4-phenyl-2-(1-phenylpropyl)pentanoic acid has a molecular weight of 457.57 g/mol, XLogP of 2.31, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-methyl-4-phenyl-2-(1-phenylpropyl)pentanoic acid is sourced from PubChem (CID 170210482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).