2-(adamantane-1-carbonylamino)-3-methylbutanoic acid

C16H25NO3 — CID 2999992

IUPAC2-(adamantane-1-carbonylamino)-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C16H25NO3/c1-9(2)13(14(18)19)17-15(20)16-6-10-3-11(7-16)5-12(4-10)8-16/h9-13H,3-8H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyTVUAZYKHHMOUKA-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.43
Rot. Bonds4

About 2-(adamantane-1-carbonylamino)-3-methylbutanoic acid

2-(adamantane-1-carbonylamino)-3-methylbutanoic acid (PubChem CID 2999992) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-(adamantane-1-carbonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(adamantane-1-carbonylamino)-3-methylbutanoic acid
PubChem CID2999992
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-(adamantane-1-carbonylamino)-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C16H25NO3/c1-9(2)13(14(18)19)17-15(20)16-6-10-3-11(7-16)5-12(4-10)8-16/h9-13H,3-8H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyTVUAZYKHHMOUKA-UHFFFAOYSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1-Adamantylcarbonyl)amino]propanoic acid
CID 2456580
2-[2-(Adamantan-1-yl)acetamido]acetic acid
CID 975120
N-[(3,5,7-trimethyl-1-adamantyl)carbonyl]alanine
CID 2882015
Methyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]acetate
CID 2944994
(2S)-2-(Adamantanylcarbonylamino)-4-methylpentanoic acid
CID 510499
2-[(1-Adamantylacetyl)amino]propanoic acid
CID 2770857
{3-[1-(Acetylamino)ethyl]-1-adamantyl}acetic acid
CID 2941853
2-[(1-Adamantylacetyl)amino]-3-methylbutanoic acid
CID 3241135
2-[(4-Hexylcyclohexyl)formamido]-3-methylbutanoic acid
CID 15987950
N-[(3,5,7-trimethyl-1-adamantyl)carbonyl]glycine
CID 2961177
N-(Tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)-L-leucine methyl ester
CID 10990457
DL-Aspartic acid, N-(tricyclo(3.3.1.1(sup 3,7))dec-1-ylcarbonyl)-
CID 64618

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonylamino)-3-methylbutanoic acid?
The IUPAC name of 2-(adamantane-1-carbonylamino)-3-methylbutanoic acid (CID 2999992) is 2-(adamantane-1-carbonylamino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(adamantane-1-carbonylamino)-3-methylbutanoic acid?
The canonical SMILES for 2-(adamantane-1-carbonylamino)-3-methylbutanoic acid is CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of 2-(adamantane-1-carbonylamino)-3-methylbutanoic acid?
The InChIKey is TVUAZYKHHMOUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-9(2)13(14(18)19)17-15(20)16-6-10-3-11(7-16)5-12(4-10)8-16/h9-13H,3-8H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 2-(adamantane-1-carbonylamino)-3-methylbutanoic acid?
2-(adamantane-1-carbonylamino)-3-methylbutanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 2999992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).