(4S)-4-[[(2R)-2-cyclohexyl-2-formamidoacetyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C18H30N2O4 — CID 123857132

IUPAC(4S)-4-[[(2R)-2-cyclohexyl-2-formamidoacetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCC(=C[C@H](C(C)C)N(C)C(=O)[C@H](NC=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C18H30N2O4/c1-12(2)15(10-13(3)18(23)24)20(4)17(22)16(19-11-21)14-8-6-5-7-9-14/h10-12,14-16H,5-9H2,1-4H3,(H,19,21)(H,23,24)/t15-,16-/m1/s1
InChIKeyZCNMAVFYMQKQEM-HZPDHXFCSA-N
MW338.45 g/mol
LogP2.20
Rot. Bonds8

About (4S)-4-[[(2R)-2-cyclohexyl-2-formamidoacetyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(4S)-4-[[(2R)-2-cyclohexyl-2-formamidoacetyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 123857132) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is (4S)-4-[[(2R)-2-cyclohexyl-2-formamidoacetyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2R)-2-cyclohexyl-2-formamidoacetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID123857132
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Name(4S)-4-[[(2R)-2-cyclohexyl-2-formamidoacetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCC(=C[C@H](C(C)C)N(C)C(=O)[C@H](NC=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C18H30N2O4/c1-12(2)15(10-13(3)18(23)24)20(4)17(22)16(19-11-21)14-8-6-5-7-9-14/h10-12,14-16H,5-9H2,1-4H3,(H,19,21)(H,23,24)/t15-,16-/m1/s1
InChIKeyZCNMAVFYMQKQEM-HZPDHXFCSA-N
XLogP2.20
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4S)-4-[[(2R)-2-cyclohexyl-2-formamidoacetyl]-methylamino]-2,5-dimethylhex-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E,4S)-4-[[(2S)-2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58650053
(4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 91159029
(4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90823572
(E)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 143023455
ethyl (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91365640
(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid
CID 90956139
4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid
CID 123762567
(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid
CID 90723630
4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 86593139
(E)-4-[[3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 66595903
(4R)-4-[[(2R)-3,3-dimethyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90715470
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58650436

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2R)-2-cyclohexyl-2-formamidoacetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (4S)-4-[[(2R)-2-cyclohexyl-2-formamidoacetyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 123857132) is (4S)-4-[[(2R)-2-cyclohexyl-2-formamidoacetyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (4S)-4-[[(2R)-2-cyclohexyl-2-formamidoacetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (4S)-4-[[(2R)-2-cyclohexyl-2-formamidoacetyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CC(=C[C@H](C(C)C)N(C)C(=O)[C@H](NC=O)C1CCCCC1)C(=O)O.
What is the InChIKey of (4S)-4-[[(2R)-2-cyclohexyl-2-formamidoacetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is ZCNMAVFYMQKQEM-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-12(2)15(10-13(3)18(23)24)20(4)17(22)16(19-11-21)14-8-6-5-7-9-14/h10-12,14-16H,5-9H2,1-4H3,(H,19,21)(H,23,24)/t15-,16-/m1/s1.
What are the key properties of (4S)-4-[[(2R)-2-cyclohexyl-2-formamidoacetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(4S)-4-[[(2R)-2-cyclohexyl-2-formamidoacetyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 338.45 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2R)-2-cyclohexyl-2-formamidoacetyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 123857132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).