(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid

C15H26N2O6 — CID 10568416

IUPAC(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C15H26N2O6/c1-8(2)11(16-14(22)23-15(3,4)5)12(19)17-7-9(18)6-10(17)13(20)21/h8-11,18H,6-7H2,1-5H3,(H,16,22)(H,20,21)/t9-,10+,11+/m1/s1
InChIKeyCBWPZJRJHHYFEE-VWYCJHECSA-N
MW330.38 g/mol
LogP0.58
Rot. Bonds4

About (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 10568416) has the molecular formula C15H26N2O6 and a molecular weight of 330.38 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID10568416
Molecular FormulaC15H26N2O6
Molecular Weight330.38 g/mol
Exact Mass330.18
IUPAC Name(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C15H26N2O6/c1-8(2)11(16-14(22)23-15(3,4)5)12(19)17-7-9(18)6-10(17)13(20)21/h8-11,18H,6-7H2,1-5H3,(H,16,22)(H,20,21)/t9-,10+,11+/m1/s1
InChIKeyCBWPZJRJHHYFEE-VWYCJHECSA-N
XLogP0.58
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Prolylhydroxyproline
CID 11902893
Pro-Hyp zwitterion
CID 11902892
Thr-Pro
CID 9834371
Leucyl-4-hydroxyproline
CID 21777566
Leucyl-hydroxyproline
CID 25227057
(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 88804
(2S,4S)-1-(tert-butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 688614
Isoleucyl-hydroxyproline
CID 25227053
Serinyl-Hydroxyproline
CID 25227054
H-Ala-Hyp-OH
CID 25227058
Hydroxyprolylhydroxyproline
CID 53902187
Hydroxyprolyl-Isoleucine
CID 61157357

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid (CID 10568416) is (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CBWPZJRJHHYFEE-VWYCJHECSA-N. The full InChI is InChI=1S/C15H26N2O6/c1-8(2)11(16-14(22)23-15(3,4)5)12(19)17-7-9(18)6-10(17)13(20)21/h8-11,18H,6-7H2,1-5H3,(H,16,22)(H,20,21)/t9-,10+,11+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10568416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).