(2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-4-methoxy-4-oxobutanoic acid

C14H24N2O5 — CID 103870495

IUPAC(2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)CC1(CN)CCCCC1)C(=O)O
InChIInChI=1S/C14H24N2O5/c1-21-12(18)7-10(13(19)20)16-11(17)8-14(9-15)5-3-2-4-6-14/h10H,2-9,15H2,1H3,(H,16,17)(H,19,20)/t10-/m0/s1
InChIKeyYRVCMESROGRZKO-JTQLQIEISA-N
MW300.36 g/mol
LogP0.42
Rot. Bonds7

About (2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 103870495) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is (2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-4-methoxy-4-oxobutanoic acid
PubChem CID103870495
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Name(2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)CC1(CN)CCCCC1)C(=O)O
InChIInChI=1S/C14H24N2O5/c1-21-12(18)7-10(13(19)20)16-11(17)8-14(9-15)5-3-2-4-6-14/h10H,2-9,15H2,1H3,(H,16,17)(H,19,20)/t10-/m0/s1
InChIKeyYRVCMESROGRZKO-JTQLQIEISA-N
XLogP0.42
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-4-methoxy-4-oxobutanoic acid (CID 103870495) is (2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)CC1(CN)CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is YRVCMESROGRZKO-JTQLQIEISA-N. The full InChI is InChI=1S/C14H24N2O5/c1-21-12(18)7-10(13(19)20)16-11(17)8-14(9-15)5-3-2-4-6-14/h10H,2-9,15H2,1H3,(H,16,17)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 300.36 g/mol, XLogP of 0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 103870495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).