(2R)-3-hydroxy-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)pentanoyl]amino]propanoic acid

C13H22N2O6 — CID 175971528

IUPAC(2R)-3-hydroxy-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)pentanoyl]amino]propanoic acid
SMILESC=CCOC(=O)N[C@@H](C(=O)N[C@H](CO)C(=O)O)C(C)CC
InChIInChI=1S/C13H22N2O6/c1-4-6-21-13(20)15-10(8(3)5-2)11(17)14-9(7-16)12(18)19/h4,8-10,16H,1,5-7H2,2-3H3,(H,14,17)(H,15,20)(H,18,19)/t8?,9-,10-/m1/s1
InChIKeyYJKFCYJEACPOMF-VXRWAFEHSA-N
MW302.33 g/mol
LogP-0.12
Rot. Bonds9

About (2R)-3-hydroxy-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)pentanoyl]amino]propanoic acid

(2R)-3-hydroxy-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)pentanoyl]amino]propanoic acid (PubChem CID 175971528) has the molecular formula C13H22N2O6 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)pentanoyl]amino]propanoic acid
PubChem CID175971528
Molecular FormulaC13H22N2O6
Molecular Weight302.33 g/mol
Exact Mass302.15
IUPAC Name(2R)-3-hydroxy-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)pentanoyl]amino]propanoic acid
SMILESC=CCOC(=O)N[C@@H](C(=O)N[C@H](CO)C(=O)O)C(C)CC
InChIInChI=1S/C13H22N2O6/c1-4-6-21-13(20)15-10(8(3)5-2)11(17)14-9(7-16)12(18)19/h4,8-10,16H,1,5-7H2,2-3H3,(H,14,17)(H,15,20)(H,18,19)/t8?,9-,10-/m1/s1
InChIKeyYJKFCYJEACPOMF-VXRWAFEHSA-N
XLogP-0.12
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-3-hydroxy-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)pentanoyl]amino]propanoic acid 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

4-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18236269
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250492
4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266220
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18491230
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18235162
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250432
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18488500
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18222864
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18748787
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 22653070
(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 51002408
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 18298131

Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)pentanoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)pentanoyl]amino]propanoic acid (CID 175971528) is (2R)-3-hydroxy-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)pentanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)pentanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)pentanoyl]amino]propanoic acid is C=CCOC(=O)N[C@@H](C(=O)N[C@H](CO)C(=O)O)C(C)CC.
What is the InChIKey of (2R)-3-hydroxy-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)pentanoyl]amino]propanoic acid?
The InChIKey is YJKFCYJEACPOMF-VXRWAFEHSA-N. The full InChI is InChI=1S/C13H22N2O6/c1-4-6-21-13(20)15-10(8(3)5-2)11(17)14-9(7-16)12(18)19/h4,8-10,16H,1,5-7H2,2-3H3,(H,14,17)(H,15,20)(H,18,19)/t8?,9-,10-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)pentanoyl]amino]propanoic acid?
(2R)-3-hydroxy-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)pentanoyl]amino]propanoic acid has a molecular weight of 302.33 g/mol, XLogP of -0.12, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 175971528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).