methyl (2S)-2-(3-aminopentanoylamino)-4-methylpentanoate

C12H24N2O3 — CID 103954820

IUPACmethyl (2S)-2-(3-aminopentanoylamino)-4-methylpentanoate
SMILESCCC(N)CC(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C12H24N2O3/c1-5-9(13)7-11(15)14-10(6-8(2)3)12(16)17-4/h8-10H,5-7,13H2,1-4H3,(H,14,15)/t9?,10-/m0/s1
InChIKeyKZHSMQHSCYWIBT-AXDSSHIGSA-N
MW244.33 g/mol
LogP0.82
Rot. Bonds7

About methyl (2S)-2-(3-aminopentanoylamino)-4-methylpentanoate

methyl (2S)-2-(3-aminopentanoylamino)-4-methylpentanoate (PubChem CID 103954820) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl (2S)-2-(3-aminopentanoylamino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-aminopentanoylamino)-4-methylpentanoate
PubChem CID103954820
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Namemethyl (2S)-2-(3-aminopentanoylamino)-4-methylpentanoate
SMILESCCC(N)CC(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C12H24N2O3/c1-5-9(13)7-11(15)14-10(6-8(2)3)12(16)17-4/h8-10H,5-7,13H2,1-4H3,(H,14,15)/t9?,10-/m0/s1
InChIKeyKZHSMQHSCYWIBT-AXDSSHIGSA-N
XLogP0.82
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methyl-2-(3-methylpentanoylamino)pentanoate
CID 114875725
methyl 2-[(4-amino-3-methylbutanoyl)amino]-4-methylpentanoate
CID 81076154
methyl (2S)-2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-4-methylpentanoate
CID 103954861
methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate
CID 14260838
methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate
CID 43704276
methyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate
CID 103954799
methyl 4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoate
CID 43229599
methyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate
CID 11973839
methyl (2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoate
CID 22872263
methyl 2-(3,3-dimethylbutanoylamino)-4-methylpentanoate
CID 19957218
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587
methyl 4-methyl-2-(tridecanoylamino)pentanoate
CID 19368983

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-aminopentanoylamino)-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-(3-aminopentanoylamino)-4-methylpentanoate (CID 103954820) is methyl (2S)-2-(3-aminopentanoylamino)-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-(3-aminopentanoylamino)-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-(3-aminopentanoylamino)-4-methylpentanoate is CCC(N)CC(=O)N[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(3-aminopentanoylamino)-4-methylpentanoate?
The InChIKey is KZHSMQHSCYWIBT-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-5-9(13)7-11(15)14-10(6-8(2)3)12(16)17-4/h8-10H,5-7,13H2,1-4H3,(H,14,15)/t9?,10-/m0/s1.
What are the key properties of methyl (2S)-2-(3-aminopentanoylamino)-4-methylpentanoate?
methyl (2S)-2-(3-aminopentanoylamino)-4-methylpentanoate has a molecular weight of 244.33 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-aminopentanoylamino)-4-methylpentanoate is sourced from PubChem (CID 103954820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).