2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoic acid

C18H29NO3 — CID 2770858

IUPAC2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C18H29NO3/c1-11(2)3-15(17(21)22)19-16(20)10-18-7-12-4-13(8-18)6-14(5-12)9-18/h11-15H,3-10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyONJZZZIKEQLSBC-UHFFFAOYSA-N
MW307.43 g/mol
LogP3.21
Rot. Bonds6

About 2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoic acid

2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoic acid (PubChem CID 2770858) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is 2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoic acid
PubChem CID2770858
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C18H29NO3/c1-11(2)3-15(17(21)22)19-16(20)10-18-7-12-4-13(8-18)6-14(5-12)9-18/h11-15H,3-10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyONJZZZIKEQLSBC-UHFFFAOYSA-N
XLogP3.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.21
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
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
(2S)-2-(Adamantanylcarbonylamino)-4-methylpentanoic acid
CID 510499
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-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoic acid (CID 2770858) is 2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of 2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is ONJZZZIKEQLSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-11(2)3-15(17(21)22)19-16(20)10-18-7-12-4-13(8-18)6-14(5-12)9-18/h11-15H,3-10H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoic acid?
2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 307.43 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 2770858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).