(2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)-4-methylpentanoate

C15H24N2O6 — CID 91143406

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)-4-methylpentanoate
SMILESCCCCOC(=O)N[C@@H](CC(C)C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C15H24N2O6/c1-4-5-8-22-15(21)16-11(9-10(2)3)14(20)23-17-12(18)6-7-13(17)19/h6-7,10-11,18-19H,4-5,8-9H2,1-3H3,(H,16,21)/t11-/m0/s1
InChIKeyKSVJKYOQJQZHHZ-NSHDSACASA-N
MW328.37 g/mol
LogP1.80
Rot. Bonds8

About (2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)-4-methylpentanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)-4-methylpentanoate (PubChem CID 91143406) has the molecular formula C15H24N2O6 and a molecular weight of 328.37 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)-4-methylpentanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)-4-methylpentanoate
PubChem CID91143406
Molecular FormulaC15H24N2O6
Molecular Weight328.37 g/mol
Exact Mass328.16
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)-4-methylpentanoate
SMILESCCCCOC(=O)N[C@@H](CC(C)C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C15H24N2O6/c1-4-5-8-22-15(21)16-11(9-10(2)3)14(20)23-17-12(18)6-7-13(17)19/h6-7,10-11,18-19H,4-5,8-9H2,1-3H3,(H,16,21)/t11-/m0/s1
InChIKeyKSVJKYOQJQZHHZ-NSHDSACASA-N
XLogP1.80
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)-4-methylpentanoate 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

(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminohexanoate
CID 53858988
(2,5-dihydroxypyrrol-1-yl) (2S)-2-formamido-4-methylsulfanylbutanoate
CID 90694423
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54565824
(2,5-Dihydroxypyrrol-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 123293423
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 123560838
(2,5-Dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate
CID 91158670
(2,5-Dihydroxypyrrol-1-yl) 6-formamidohexanoate
CID 53633447
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 53653351
1-O-butyl 3-O-(2,5-dihydroxypyrrol-1-yl) 2-(4-aminobutyl)propanedioate
CID 53689682
(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]acetate
CID 53690615
(2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-methylpentanoate
CID 53696439
17-[[(2S)-1-(2,5-dihydroxypyrrol-1-yl)oxy-1-oxopropan-2-yl]carbamoyl]pentatriacontan-18-yl octadecanoate
CID 53735171

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)-4-methylpentanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)-4-methylpentanoate (CID 91143406) is (2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)-4-methylpentanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)-4-methylpentanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)-4-methylpentanoate is CCCCOC(=O)N[C@@H](CC(C)C)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)-4-methylpentanoate?
The InChIKey is KSVJKYOQJQZHHZ-NSHDSACASA-N. The full InChI is InChI=1S/C15H24N2O6/c1-4-5-8-22-15(21)16-11(9-10(2)3)14(20)23-17-12(18)6-7-13(17)19/h6-7,10-11,18-19H,4-5,8-9H2,1-3H3,(H,16,21)/t11-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)-4-methylpentanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)-4-methylpentanoate has a molecular weight of 328.37 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)-4-methylpentanoate is sourced from PubChem (CID 91143406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).