methyl (2S)-2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-4-methylpentanoate

C15H30N2O3 — CID 103954861

IUPACmethyl (2S)-2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C[C@@H](CN)CC(C)C
InChIInChI=1S/C15H30N2O3/c1-10(2)6-12(9-16)8-14(18)17-13(7-11(3)4)15(19)20-5/h10-13H,6-9,16H2,1-5H3,(H,17,18)/t12-,13-/m0/s1
InChIKeyKYKAZYKLDMEPAC-STQMWFEESA-N
MW286.42 g/mol
LogP1.70
Rot. Bonds9

About methyl (2S)-2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-4-methylpentanoate (PubChem CID 103954861) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is methyl (2S)-2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-4-methylpentanoate
PubChem CID103954861
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Namemethyl (2S)-2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C[C@@H](CN)CC(C)C
InChIInChI=1S/C15H30N2O3/c1-10(2)6-12(9-16)8-14(18)17-13(7-11(3)4)15(19)20-5/h10-13H,6-9,16H2,1-5H3,(H,17,18)/t12-,13-/m0/s1
InChIKeyKYKAZYKLDMEPAC-STQMWFEESA-N
XLogP1.70
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

LL dipeptide zwitterion
CID 6992072
Lysyl-Leucine
CID 7016103
Leucyl-leucine-methyl ester
CID 7016877
Lys-Ile
CID 7010499
2-[(2-Azaniumyl-3-methylpentanoyl)amino]-3-methylpentanoate
CID 23274590
N-Acetyl-L-lysine methyl ester
CID 2724394
IL zwitterion
CID 7019082
N-[(R)-3-Hydroxycarbamoyl-2-pentylpropanoyl]-L-leucine methyl ester
CID 44567555
N-[(R)-3-Hydroxycarbamoyl-2-pentylpropanoyl]-L-valine methyl ester
CID 44567564
Methyl N-acetyl-L-leucinate
CID 6950952
methyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoate
CID 103954779
l-Alanine, N-cyclohexylcarbonyl-, methyl ester
CID 558276

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-4-methylpentanoate (CID 103954861) is methyl (2S)-2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)C[C@@H](CN)CC(C)C.
What is the InChIKey of methyl (2S)-2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-4-methylpentanoate?
The InChIKey is KYKAZYKLDMEPAC-STQMWFEESA-N. The full InChI is InChI=1S/C15H30N2O3/c1-10(2)6-12(9-16)8-14(18)17-13(7-11(3)4)15(19)20-5/h10-13H,6-9,16H2,1-5H3,(H,17,18)/t12-,13-/m0/s1.
What are the key properties of methyl (2S)-2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-4-methylpentanoate has a molecular weight of 286.42 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 103954861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).