(2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoic acid

C17H27NO3 — CID 510499

IUPAC(2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C17H27NO3/c1-10(2)3-14(15(19)20)18-16(21)17-7-11-4-12(8-17)6-13(5-11)9-17/h10-14H,3-9H2,1-2H3,(H,18,21)(H,19,20)/t11?,12?,13?,14-,17?/m0/s1
InChIKeyJOUXQDDDDNUCGU-ZZTKBFGJSA-N
MW293.41 g/mol
LogP2.82
Rot. Bonds5

About (2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoic acid

(2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoic acid (PubChem CID 510499) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is (2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoic acid
PubChem CID510499
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name(2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C17H27NO3/c1-10(2)3-14(15(19)20)18-16(21)17-7-11-4-12(8-17)6-13(5-11)9-17/h10-14H,3-9H2,1-2H3,(H,18,21)(H,19,20)/t11?,12?,13?,14-,17?/m0/s1
InChIKeyJOUXQDDDDNUCGU-ZZTKBFGJSA-N
XLogP2.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.82
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
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
3-[1-(Acetylamino)ethyl]-1-adamantanecarboxylic acid
CID 2940952

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoic acid (CID 510499) is (2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of (2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoic acid?
The InChIKey is JOUXQDDDDNUCGU-ZZTKBFGJSA-N. The full InChI is InChI=1S/C17H27NO3/c1-10(2)3-14(15(19)20)18-16(21)17-7-11-4-12(8-17)6-13(5-11)9-17/h10-14H,3-9H2,1-2H3,(H,18,21)(H,19,20)/t11?,12?,13?,14-,17?/m0/s1.
What are the key properties of (2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoic acid?
(2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoic acid has a molecular weight of 293.41 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoic acid is sourced from PubChem (CID 510499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).