2-[[(1S,4S,6S)-4-(carboxymethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetic acid

C15H23NO5 — CID 38029706

IUPAC2-[[(1S,4S,6S)-4-(carboxymethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetic acid
SMILESCC1=C[C@@H](CNC(=O)C(=O)O)[C@H](C(C)C)C[C@H]1CC(=O)O
InChIInChI=1S/C15H23NO5/c1-8(2)12-5-10(6-13(17)18)9(3)4-11(12)7-16-14(19)15(20)21/h4,8,10-12H,5-7H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-,12-/m0/s1
InChIKeyFYZFBGFUVHEERD-SRVKXCTJSA-N
MW297.35 g/mol
LogP1.52
Rot. Bonds5

About 2-[[(1S,4S,6S)-4-(carboxymethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetic acid

2-[[(1S,4S,6S)-4-(carboxymethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetic acid (PubChem CID 38029706) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-[[(1S,4S,6S)-4-(carboxymethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[(1S,4S,6S)-4-(carboxymethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetic acid
PubChem CID38029706
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name2-[[(1S,4S,6S)-4-(carboxymethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetic acid
SMILESCC1=C[C@@H](CNC(=O)C(=O)O)[C@H](C(C)C)C[C@H]1CC(=O)O
InChIInChI=1S/C15H23NO5/c1-8(2)12-5-10(6-13(17)18)9(3)4-11(12)7-16-14(19)15(20)21/h4,8,10-12H,5-7H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-,12-/m0/s1
InChIKeyFYZFBGFUVHEERD-SRVKXCTJSA-N
XLogP1.52
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,4S,6S)-4-(carboxymethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetic acid?
The IUPAC name of 2-[[(1S,4S,6S)-4-(carboxymethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetic acid (CID 38029706) is 2-[[(1S,4S,6S)-4-(carboxymethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[(1S,4S,6S)-4-(carboxymethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetic acid?
The canonical SMILES for 2-[[(1S,4S,6S)-4-(carboxymethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetic acid is CC1=C[C@@H](CNC(=O)C(=O)O)[C@H](C(C)C)C[C@H]1CC(=O)O.
What is the InChIKey of 2-[[(1S,4S,6S)-4-(carboxymethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetic acid?
The InChIKey is FYZFBGFUVHEERD-SRVKXCTJSA-N. The full InChI is InChI=1S/C15H23NO5/c1-8(2)12-5-10(6-13(17)18)9(3)4-11(12)7-16-14(19)15(20)21/h4,8,10-12H,5-7H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-,12-/m0/s1.
What are the key properties of 2-[[(1S,4S,6S)-4-(carboxymethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetic acid?
2-[[(1S,4S,6S)-4-(carboxymethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetic acid has a molecular weight of 297.35 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,4S,6S)-4-(carboxymethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetic acid is sourced from PubChem (CID 38029706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).