[1-(carboxyamino)-6,6-dimethyl-5-phenylheptan-3-yl]carbamic acid

C17H26N2O4 — CID 175536063

IUPAC[1-(carboxyamino)-6,6-dimethyl-5-phenylheptan-3-yl]carbamic acid
SMILESCC(C)(C)C(CC(CCNC(=O)O)NC(=O)O)c1ccccc1
InChIInChI=1S/C17H26N2O4/c1-17(2,3)14(12-7-5-4-6-8-12)11-13(19-16(22)23)9-10-18-15(20)21/h4-8,13-14,18-19H,9-11H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyXLMKXBQJHNACGP-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.50
Rot. Bonds7

About [1-(carboxyamino)-6,6-dimethyl-5-phenylheptan-3-yl]carbamic acid

[1-(carboxyamino)-6,6-dimethyl-5-phenylheptan-3-yl]carbamic acid (PubChem CID 175536063) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is [1-(carboxyamino)-6,6-dimethyl-5-phenylheptan-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-(carboxyamino)-6,6-dimethyl-5-phenylheptan-3-yl]carbamic acid
PubChem CID175536063
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name[1-(carboxyamino)-6,6-dimethyl-5-phenylheptan-3-yl]carbamic acid
SMILESCC(C)(C)C(CC(CCNC(=O)O)NC(=O)O)c1ccccc1
InChIInChI=1S/C17H26N2O4/c1-17(2,3)14(12-7-5-4-6-8-12)11-13(19-16(22)23)9-10-18-15(20)21/h4-8,13-14,18-19H,9-11H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyXLMKXBQJHNACGP-UHFFFAOYSA-N
XLogP3.50
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R)-4,4-dimethyl-3-phenyl-1-(5-phenyl-1H-imidazol-2-yl)pentyl]carbamic acid
CID 67214672
2,2,5-trimethylhexan-3-ylbenzene
CID 18669937
4,4-dimethyl-3-phenylpentanamide
CID 82077159
[4-[methoxy(methyl)amino]-4-oxo-3-phenylbutyl]carbamic acid
CID 87996763
[(1S)-1-amino-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid
CID 69021650
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
[(4S)-6,6-dimethyl-4,5-bis(phenylmethoxycarbonylamino)heptyl]carbamic acid
CID 122530700
[6-(carboxyamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamic acid
CID 135204157
N-(2,2-dimethylpropanoyl)-4,4-dimethyl-3-phenylpentanamide
CID 102034056
[(2S,4S,5S)-5-amino-4-hydroxy-7,7-dimethyl-1,6-diphenyloctan-2-yl]carbamic acid
CID 66832312
(2S)-2-(3,3-dimethylbutylcarbamoylamino)-2-phenylacetic acid
CID 103995825
2,2,5,5-tetramethylhexan-3-ylbenzene
CID 546256

Frequently Asked Questions

What is the IUPAC name of [1-(carboxyamino)-6,6-dimethyl-5-phenylheptan-3-yl]carbamic acid?
The IUPAC name of [1-(carboxyamino)-6,6-dimethyl-5-phenylheptan-3-yl]carbamic acid (CID 175536063) is [1-(carboxyamino)-6,6-dimethyl-5-phenylheptan-3-yl]carbamic acid.
What is the SMILES notation for [1-(carboxyamino)-6,6-dimethyl-5-phenylheptan-3-yl]carbamic acid?
The canonical SMILES for [1-(carboxyamino)-6,6-dimethyl-5-phenylheptan-3-yl]carbamic acid is CC(C)(C)C(CC(CCNC(=O)O)NC(=O)O)c1ccccc1.
What is the InChIKey of [1-(carboxyamino)-6,6-dimethyl-5-phenylheptan-3-yl]carbamic acid?
The InChIKey is XLMKXBQJHNACGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-17(2,3)14(12-7-5-4-6-8-12)11-13(19-16(22)23)9-10-18-15(20)21/h4-8,13-14,18-19H,9-11H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of [1-(carboxyamino)-6,6-dimethyl-5-phenylheptan-3-yl]carbamic acid?
[1-(carboxyamino)-6,6-dimethyl-5-phenylheptan-3-yl]carbamic acid has a molecular weight of 322.41 g/mol, XLogP of 3.50, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carboxyamino)-6,6-dimethyl-5-phenylheptan-3-yl]carbamic acid is sourced from PubChem (CID 175536063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).