(2R)-2-[[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)pyrrolidin-3-yl]amino]-4-methylpentanoic acid

C20H30N2O5 — CID 121482097

IUPAC(2R)-2-[[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)pyrrolidin-3-yl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC1CCN(C(=O)c2cc(C(C)C)c(O)cc2O)C1)C(=O)O
InChIInChI=1S/C20H30N2O5/c1-11(2)7-16(20(26)27)21-13-5-6-22(10-13)19(25)15-8-14(12(3)4)17(23)9-18(15)24/h8-9,11-13,16,21,23-24H,5-7,10H2,1-4H3,(H,26,27)/t13?,16-/m1/s1
InChIKeyFZNWHPMGRSSMKE-FQNRMIAFSA-N
MW378.47 g/mol
LogP2.52
Rot. Bonds7

About (2R)-2-[[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)pyrrolidin-3-yl]amino]-4-methylpentanoic acid

(2R)-2-[[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)pyrrolidin-3-yl]amino]-4-methylpentanoic acid (PubChem CID 121482097) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is (2R)-2-[[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)pyrrolidin-3-yl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)pyrrolidin-3-yl]amino]-4-methylpentanoic acid
PubChem CID121482097
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name(2R)-2-[[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)pyrrolidin-3-yl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC1CCN(C(=O)c2cc(C(C)C)c(O)cc2O)C1)C(=O)O
InChIInChI=1S/C20H30N2O5/c1-11(2)7-16(20(26)27)21-13-5-6-22(10-13)19(25)15-8-14(12(3)4)17(23)9-18(15)24/h8-9,11-13,16,21,23-24H,5-7,10H2,1-4H3,(H,26,27)/t13?,16-/m1/s1
InChIKeyFZNWHPMGRSSMKE-FQNRMIAFSA-N
XLogP2.52
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)pyrrolidin-3-yl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

cyclopentyl (2R)-2-[[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)piperidin-4-yl]amino]-4-methylpentanoate
CID 54766355
tert-butyl (2S)-2-[[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)piperidin-4-yl]amino]-3-phenylpropanoate
CID 54766503
(2S)-2-cyclopentyl-2-[[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)piperidin-4-yl]amino]-2-phenylacetic acid
CID 121482095
(2R)-4-methyl-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)amino]pentanoic acid
CID 79165632
[4-(cyclohexylamino)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 58245989
(1-cyclopentyl-2-methylpropan-2-yl) (2S)-2-[2-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)piperidin-4-yl]ethylamino]-3-hydroxypropanoate
CID 89497015
(2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(piperidin-4-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 143655276
cyclopentyl (2S)-2-[[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)piperidin-4-yl]methylamino]-4-methylpentanoate;cyclopentyl (2S)-4-methyl-2-[[1-(2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoyl)piperidin-4-yl]methylamino]pentanoate;1-(2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoyl)piperidine-4-carbaldehyde
CID 160713423
(2R)-2-[(3,4-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 104874475
(2R)-4-methyl-2-[(3-pyrrolidin-1-ylpyrrolidine-1-carbonyl)amino]pentanoic acid
CID 78944969
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(4-piperidin-1-ylphenyl)-1,3-dihydroisoindol-2-yl]methanone
CID 58246131
4-methyl-2-[(3-methylcyclopentyl)amino]pentanoic acid
CID 64501348

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)pyrrolidin-3-yl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)pyrrolidin-3-yl]amino]-4-methylpentanoic acid (CID 121482097) is (2R)-2-[[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)pyrrolidin-3-yl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)pyrrolidin-3-yl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)pyrrolidin-3-yl]amino]-4-methylpentanoic acid is CC(C)C[C@@H](NC1CCN(C(=O)c2cc(C(C)C)c(O)cc2O)C1)C(=O)O.
What is the InChIKey of (2R)-2-[[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)pyrrolidin-3-yl]amino]-4-methylpentanoic acid?
The InChIKey is FZNWHPMGRSSMKE-FQNRMIAFSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-11(2)7-16(20(26)27)21-13-5-6-22(10-13)19(25)15-8-14(12(3)4)17(23)9-18(15)24/h8-9,11-13,16,21,23-24H,5-7,10H2,1-4H3,(H,26,27)/t13?,16-/m1/s1.
What are the key properties of (2R)-2-[[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)pyrrolidin-3-yl]amino]-4-methylpentanoic acid?
(2R)-2-[[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)pyrrolidin-3-yl]amino]-4-methylpentanoic acid has a molecular weight of 378.47 g/mol, XLogP of 2.52, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)pyrrolidin-3-yl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 121482097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).