(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

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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).