(3S)-3-[[(2-amino-3-ethoxy-3-oxopropanoyl)amino]methyl]-5-methylhexanoic acid

C13H24N2O5 — CID 104877611

IUPAC(3S)-3-[[(2-amino-3-ethoxy-3-oxopropanoyl)amino]methyl]-5-methylhexanoic acid
SMILESCCOC(=O)C(N)C(=O)NC[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C13H24N2O5/c1-4-20-13(19)11(14)12(18)15-7-9(5-8(2)3)6-10(16)17/h8-9,11H,4-7,14H2,1-3H3,(H,15,18)(H,16,17)/t9-,11?/m0/s1
InChIKeyCZQTWZQCMSNBAL-FTNKSUMCSA-N
MW288.34 g/mol
LogP0.13
Rot. Bonds9

About (3S)-3-[[(2-amino-3-ethoxy-3-oxopropanoyl)amino]methyl]-5-methylhexanoic acid

(3S)-3-[[(2-amino-3-ethoxy-3-oxopropanoyl)amino]methyl]-5-methylhexanoic acid (PubChem CID 104877611) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is (3S)-3-[[(2-amino-3-ethoxy-3-oxopropanoyl)amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2-amino-3-ethoxy-3-oxopropanoyl)amino]methyl]-5-methylhexanoic acid
PubChem CID104877611
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name(3S)-3-[[(2-amino-3-ethoxy-3-oxopropanoyl)amino]methyl]-5-methylhexanoic acid
SMILESCCOC(=O)C(N)C(=O)NC[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C13H24N2O5/c1-4-20-13(19)11(14)12(18)15-7-9(5-8(2)3)6-10(16)17/h8-9,11H,4-7,14H2,1-3H3,(H,15,18)(H,16,17)/t9-,11?/m0/s1
InChIKeyCZQTWZQCMSNBAL-FTNKSUMCSA-N
XLogP0.13
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3S)-3-[[(2-amino-3-ethoxy-3-oxopropanoyl)amino]methyl]-5-methylhexanoic acid with MolForge

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Related Compounds

(3R)-3-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 124678536
3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 104903629
5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid
CID 65495173
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
(3S)-5-methyl-3-[(2-methylhexanoylamino)methyl]hexanoic acid
CID 114246037
ethyl 2-amino-3-[2-(2-hydroxyethyl)pentylamino]-3-oxopropanoate
CID 106116797
3-[[(2-amino-4-methylpentanoyl)amino]methyl]-5-methylheptanoic acid
CID 11185289
(3S)-3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-5-methylhexanoic acid
CID 65494329
3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylnonanoic acid
CID 87608945
(3S)-3-[[(2-amino-4-methylsulfonylbutanoyl)amino]methyl]-5-methylhexanoic acid
CID 65494336
(3S)-5-methyl-3-[(2-methylsulfonylpropanoylamino)methyl]hexanoic acid
CID 104517686
3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid
CID 65494349

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2-amino-3-ethoxy-3-oxopropanoyl)amino]methyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[(2-amino-3-ethoxy-3-oxopropanoyl)amino]methyl]-5-methylhexanoic acid (CID 104877611) is (3S)-3-[[(2-amino-3-ethoxy-3-oxopropanoyl)amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[(2-amino-3-ethoxy-3-oxopropanoyl)amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[(2-amino-3-ethoxy-3-oxopropanoyl)amino]methyl]-5-methylhexanoic acid is CCOC(=O)C(N)C(=O)NC[C@H](CC(=O)O)CC(C)C.
What is the InChIKey of (3S)-3-[[(2-amino-3-ethoxy-3-oxopropanoyl)amino]methyl]-5-methylhexanoic acid?
The InChIKey is CZQTWZQCMSNBAL-FTNKSUMCSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-4-20-13(19)11(14)12(18)15-7-9(5-8(2)3)6-10(16)17/h8-9,11H,4-7,14H2,1-3H3,(H,15,18)(H,16,17)/t9-,11?/m0/s1.
What are the key properties of (3S)-3-[[(2-amino-3-ethoxy-3-oxopropanoyl)amino]methyl]-5-methylhexanoic acid?
(3S)-3-[[(2-amino-3-ethoxy-3-oxopropanoyl)amino]methyl]-5-methylhexanoic acid has a molecular weight of 288.34 g/mol, XLogP of 0.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2-amino-3-ethoxy-3-oxopropanoyl)amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 104877611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).