(2S)-2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid

C14H26N2O5 — CID 107824122

IUPAC(2S)-2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)C(CN)CC(C)(C)C)C(=O)O
InChIInChI=1S/C14H26N2O5/c1-14(2,3)7-9(8-15)12(18)16-10(13(19)20)5-6-11(17)21-4/h9-10H,5-8,15H2,1-4H3,(H,16,18)(H,19,20)/t9?,10-/m0/s1
InChIKeyBEZWSBKSLLLXJO-AXDSSHIGSA-N
MW302.37 g/mol
LogP0.52
Rot. Bonds8

About (2S)-2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid

(2S)-2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 107824122) has the molecular formula C14H26N2O5 and a molecular weight of 302.37 g/mol. Its IUPAC name is (2S)-2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid
PubChem CID107824122
Molecular FormulaC14H26N2O5
Molecular Weight302.37 g/mol
Exact Mass302.18
IUPAC Name(2S)-2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)C(CN)CC(C)(C)C)C(=O)O
InChIInChI=1S/C14H26N2O5/c1-14(2,3)7-9(8-15)12(18)16-10(13(19)20)5-6-11(17)21-4/h9-10H,5-8,15H2,1-4H3,(H,16,18)(H,19,20)/t9?,10-/m0/s1
InChIKeyBEZWSBKSLLLXJO-AXDSSHIGSA-N
XLogP0.52
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-4-methylsulfonylbutanoic acid
CID 107471749
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 103930427
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 82786905
(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107824352
2-[(4-amino-2-methylbutanoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82787220
methyl 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoate
CID 114094136
(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 113342344
(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107824186
2-(2-aminopent-4-ynoylamino)-5-methoxy-5-oxopentanoic acid
CID 82786912
2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-3,3-dimethylbutanoic acid
CID 107471760
(2R)-2-(2-aminoethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 107826511
2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 82781084

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid (CID 107824122) is (2S)-2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@H](NC(=O)C(CN)CC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is BEZWSBKSLLLXJO-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H26N2O5/c1-14(2,3)7-9(8-15)12(18)16-10(13(19)20)5-6-11(17)21-4/h9-10H,5-8,15H2,1-4H3,(H,16,18)(H,19,20)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid?
(2S)-2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 302.37 g/mol, XLogP of 0.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107824122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).