(2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-hydroxypropanoic acid

C16H25NO4 — CID 80752979

IUPAC(2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-hydroxypropanoic acid
SMILESCC12CC3CC(C)(C1)CC(C(=O)N[C@H](CO)C(=O)O)(C3)C2
InChIInChI=1S/C16H25NO4/c1-14-3-10-4-15(2,7-14)9-16(5-10,8-14)13(21)17-11(6-18)12(19)20/h10-11,18H,3-9H2,1-2H3,(H,17,21)(H,19,20)/t10?,11-,14?,15?,16?/m1/s1
InChIKeyBLUNULJENDVENB-SWRRYOCXSA-N
MW295.38 g/mol
LogP1.54
Rot. Bonds4

About (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-hydroxypropanoic acid

(2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-hydroxypropanoic acid (PubChem CID 80752979) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-hydroxypropanoic acid
PubChem CID80752979
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name(2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-hydroxypropanoic acid
SMILESCC12CC3CC(C)(C1)CC(C(=O)N[C@H](CO)C(=O)O)(C3)C2
InChIInChI=1S/C16H25NO4/c1-14-3-10-4-15(2,7-14)9-16(5-10,8-14)13(21)17-11(6-18)12(19)20/h10-11,18H,3-9H2,1-2H3,(H,17,21)(H,19,20)/t10?,11-,14?,15?,16?/m1/s1
InChIKeyBLUNULJENDVENB-SWRRYOCXSA-N
XLogP1.54
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-1-hydroxypropan-2-yl]-3,5-dimethyladamantane-1-carboxamide
CID 79998676
(2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoic acid
CID 164674091
N-[(2R)-1-hydroxybutan-2-yl]-3,5-dimethyladamantane-1-carboxamide
CID 103919782
(3R,5S)-3,5-dimethyl-N-propan-2-yladamantane-1-carboxamide
CID 92532292
N-(4-aminobutan-2-yl)-3,5-dimethyladamantane-1-carboxamide
CID 79998668
methyl (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoate
CID 164674090
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3,5-dimethyladamantane-1-carboxamide
CID 80718925
2-[(3-methyladamantane-1-carbonyl)amino]propanoic acid
CID 113402725
(3R,5R)-3,5-dimethyl-N-propyladamantane-1-carboxamide
CID 98075814
N-[(2R)-1-hydroxypropan-2-yl]-3-methyladamantane-1-carboxamide
CID 113402760
(3R,5R)-3,5-dimethyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]adamantane-1-carboxamide
CID 98357532
N-(5-hydroxypentyl)-3,5-dimethyladamantane-1-carboxamide
CID 107318418

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-hydroxypropanoic acid (CID 80752979) is (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-hydroxypropanoic acid is CC12CC3CC(C)(C1)CC(C(=O)N[C@H](CO)C(=O)O)(C3)C2.
What is the InChIKey of (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-hydroxypropanoic acid?
The InChIKey is BLUNULJENDVENB-SWRRYOCXSA-N. The full InChI is InChI=1S/C16H25NO4/c1-14-3-10-4-15(2,7-14)9-16(5-10,8-14)13(21)17-11(6-18)12(19)20/h10-11,18H,3-9H2,1-2H3,(H,17,21)(H,19,20)/t10?,11-,14?,15?,16?/m1/s1.
What are the key properties of (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-hydroxypropanoic acid?
(2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-hydroxypropanoic acid has a molecular weight of 295.38 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 80752979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).