(2S)-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methylpentanoic acid

C13H24N2O4 — CID 115439404

IUPAC(2S)-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C1(CN)CCOCC1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-9(2)7-10(11(16)17)15-12(18)13(8-14)3-5-19-6-4-13/h9-10H,3-8,14H2,1-2H3,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKeyBMWXQCHJWJKYSR-JTQLQIEISA-N
MW272.34 g/mol
LogP0.36
Rot. Bonds6

About (2S)-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 115439404) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is (2S)-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methylpentanoic acid
PubChem CID115439404
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name(2S)-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C1(CN)CCOCC1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-9(2)7-10(11(16)17)15-12(18)13(8-14)3-5-19-6-4-13/h9-10H,3-8,14H2,1-2H3,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKeyBMWXQCHJWJKYSR-JTQLQIEISA-N
XLogP0.36
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-hydroxypropanoic acid
CID 113310101
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methoxybutanoic acid
CID 115439531
5-amino-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-oxopentanoic acid
CID 115439361
4-(aminomethyl)-N-[(2S)-1-hydroxypropan-2-yl]oxane-4-carboxamide
CID 107219096
4-(aminomethyl)-N-(6-methylheptan-2-yl)oxane-4-carboxamide;hydrochloride
CID 120917393
methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]butanoate;hydrochloride
CID 120922194
methyl (2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methylpentanoate
CID 113358128
methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]propanoate
CID 115439497
2-[(1-aminocyclopentanecarbonyl)amino]-4-methylpentanoic acid
CID 61157147
(2S)-4-methyl-2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid
CID 104866649
(2R)-4-methyl-2-[[1-(2-methylpropyl)cyclobutanecarbonyl]amino]pentanoic acid
CID 119363910
1-(aminomethyl)-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]cyclopentane-1-carboxamide
CID 115434776

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methylpentanoic acid (CID 115439404) is (2S)-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)C1(CN)CCOCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is BMWXQCHJWJKYSR-JTQLQIEISA-N. The full InChI is InChI=1S/C13H24N2O4/c1-9(2)7-10(11(16)17)15-12(18)13(8-14)3-5-19-6-4-13/h9-10H,3-8,14H2,1-2H3,(H,15,18)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 272.34 g/mol, XLogP of 0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 115439404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).