(4R)-4-[[5-(tert-butylamino)-4-oxopentyl]carbamoyl]-6,6-dimethylheptanoic acid;methane

C20H40N2O4 — CID 160891226

IUPAC(4R)-4-[[5-(tert-butylamino)-4-oxopentyl]carbamoyl]-6,6-dimethylheptanoic acid;methane
SMILESC.CC(C)(C)C[C@@H](CCC(=O)O)C(=O)NCCCC(=O)CNC(C)(C)C
InChIInChI=1S/C19H36N2O4.CH4/c1-18(2,3)12-14(9-10-16(23)24)17(25)20-11-7-8-15(22)13-21-19(4,5)6;/h14,21H,7-13H2,1-6H3,(H,20,25)(H,23,24);1H4/t14-;/m1./s1
InChIKeySOHHYWTYHBTQSQ-PFEQFJNWSA-N
MW372.55 g/mol
LogP3.39
Rot. Bonds11

About (4R)-4-[[5-(tert-butylamino)-4-oxopentyl]carbamoyl]-6,6-dimethylheptanoic acid;methane

(4R)-4-[[5-(tert-butylamino)-4-oxopentyl]carbamoyl]-6,6-dimethylheptanoic acid;methane (PubChem CID 160891226) has the molecular formula C20H40N2O4 and a molecular weight of 372.55 g/mol. Its IUPAC name is (4R)-4-[[5-(tert-butylamino)-4-oxopentyl]carbamoyl]-6,6-dimethylheptanoic acid;methane.

Molecular Properties

Compound Name(4R)-4-[[5-(tert-butylamino)-4-oxopentyl]carbamoyl]-6,6-dimethylheptanoic acid;methane
PubChem CID160891226
Molecular FormulaC20H40N2O4
Molecular Weight372.55 g/mol
Exact Mass372.30
IUPAC Name(4R)-4-[[5-(tert-butylamino)-4-oxopentyl]carbamoyl]-6,6-dimethylheptanoic acid;methane
SMILESC.CC(C)(C)C[C@@H](CCC(=O)O)C(=O)NCCCC(=O)CNC(C)(C)C
InChIInChI=1S/C19H36N2O4.CH4/c1-18(2,3)12-14(9-10-16(23)24)17(25)20-11-7-8-15(22)13-21-19(4,5)6;/h14,21H,7-13H2,1-6H3,(H,20,25)(H,23,24);1H4/t14-;/m1./s1
InChIKeySOHHYWTYHBTQSQ-PFEQFJNWSA-N
XLogP3.39
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[3-[[(2S)-3-amino-2-(tert-butylamino)propanoyl]amino]propylcarbamoyl]-6,6-dimethylheptanoic acid;methane
CID 157218068
4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoic acid
CID 107471722
3-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]propanoic acid
CID 107471719
4-amino-5-[(4-amino-4-oxobutyl)amino]-5-oxopentanoic acid
CID 64890076
4-[(2-hydroxy-4,4-dimethylpentyl)carbamoylamino]butanoic acid
CID 122023225
(2R)-4,4-dimethyl-2-[3-(4-methylpentylamino)-3-oxopropyl]pentanoic acid
CID 167701005
1-(tert-butylamino)undecan-2-one
CID 116588771
1-(tert-butylamino)nonan-2-one
CID 116588806
4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoic acid
CID 175962096
4-[(1-hydroxy-4,4-dimethylpentan-2-yl)carbamoylamino]butanoic acid
CID 122022104
2-(aminomethyl)-4,4-dimethyl-N-(4-methylpentyl)pentanamide
CID 107471697
1,3-bis(tert-butylamino)propan-2-one;hydrochloride
CID 88754733

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[5-(tert-butylamino)-4-oxopentyl]carbamoyl]-6,6-dimethylheptanoic acid;methane?
The IUPAC name of (4R)-4-[[5-(tert-butylamino)-4-oxopentyl]carbamoyl]-6,6-dimethylheptanoic acid;methane (CID 160891226) is (4R)-4-[[5-(tert-butylamino)-4-oxopentyl]carbamoyl]-6,6-dimethylheptanoic acid;methane.
What is the SMILES notation for (4R)-4-[[5-(tert-butylamino)-4-oxopentyl]carbamoyl]-6,6-dimethylheptanoic acid;methane?
The canonical SMILES for (4R)-4-[[5-(tert-butylamino)-4-oxopentyl]carbamoyl]-6,6-dimethylheptanoic acid;methane is C.CC(C)(C)C[C@@H](CCC(=O)O)C(=O)NCCCC(=O)CNC(C)(C)C.
What is the InChIKey of (4R)-4-[[5-(tert-butylamino)-4-oxopentyl]carbamoyl]-6,6-dimethylheptanoic acid;methane?
The InChIKey is SOHHYWTYHBTQSQ-PFEQFJNWSA-N. The full InChI is InChI=1S/C19H36N2O4.CH4/c1-18(2,3)12-14(9-10-16(23)24)17(25)20-11-7-8-15(22)13-21-19(4,5)6;/h14,21H,7-13H2,1-6H3,(H,20,25)(H,23,24);1H4/t14-;/m1./s1.
What are the key properties of (4R)-4-[[5-(tert-butylamino)-4-oxopentyl]carbamoyl]-6,6-dimethylheptanoic acid;methane?
(4R)-4-[[5-(tert-butylamino)-4-oxopentyl]carbamoyl]-6,6-dimethylheptanoic acid;methane has a molecular weight of 372.55 g/mol, XLogP of 3.39, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[5-(tert-butylamino)-4-oxopentyl]carbamoyl]-6,6-dimethylheptanoic acid;methane is sourced from PubChem (CID 160891226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).