(2R)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoic acid

C16H25NO3S — CID 7128712

IUPAC(2R)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C16H25NO3S/c1-21-3-2-13(14(18)19)17-15(20)16-7-10-4-11(8-16)6-12(5-10)9-16/h10-13H,2-9H2,1H3,(H,17,20)(H,18,19)/t10?,11?,12?,13-,16?/m1/s1
InChIKeyDLCLYUTWBTWFSL-RRHJKOLHSA-N
MW311.45 g/mol
LogP2.53
Rot. Bonds6

About (2R)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoic acid

(2R)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoic acid (PubChem CID 7128712) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is (2R)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoic acid
PubChem CID7128712
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name(2R)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C16H25NO3S/c1-21-3-2-13(14(18)19)17-15(20)16-7-10-4-11(8-16)6-12(5-10)9-16/h10-13H,2-9H2,1H3,(H,17,20)(H,18,19)/t10?,11?,12?,13-,16?/m1/s1
InChIKeyDLCLYUTWBTWFSL-RRHJKOLHSA-N
XLogP2.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3,5,7-trimethyl-1-adamantyl)carbonyl]alanine
CID 2882015
(2S)-2-(Adamantanylcarbonylamino)-4-methylpentanoic acid
CID 510499
2-[(1-Adamantylacetyl)amino]propanoic acid
CID 2770857
Methyl 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate
CID 2841729
2-[(1-Adamantylacetyl)amino]-3-methylbutanoic acid
CID 3241135
(R)-2-[((R)-3-Acetyl-thiazolidine-4-carbonyl)-amino]-3-{3-[(adamantane-1-carbonyl)-amino]-propylsulfanyl}-propionic acid
CID 44386199
(R)-2-[((S)-1-Acetyl-piperidine-2-carbonyl)-amino]-3-{2-[(adamantane-1-carbonyl)-amino]-ethyldisulfanyl}-propionic acid
CID 44386462
(R)-2-[((R)-3-Acetyl-thiazolidine-4-carbonyl)-amino]-3-{2-[(adamantane-1-carbonyl)-amino]-ethyldisulfanyl}-propionic acid
CID 44386643
2-[(1-Adamantylcarbonyl)amino]-3-methylbutanoic acid
CID 2999992
2-[(Adamantane-1-carbonyl)-amino]-3-{2-[(adamantane-1-carbonyl)-amino]-2-carboxy-ethyldisulfanyl}-propionic acid
CID 12114810
2-[(Adamantane-1-carbonyl)-amino]-3-{2-[(adamantane-1-carbonyl)-amino]-2-methoxycarbonyl-ethyldisulfanyl}-propionic acid
CID 44386854
(R)-2-[(Adamantane-1-carbonyl)-amino]-3-{2-[(adamantane-1-carbonyl)-amino]-ethyldisulfanyl}-propionic acid
CID 44387126

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoic acid (CID 7128712) is (2R)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of (2R)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is DLCLYUTWBTWFSL-RRHJKOLHSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-21-3-2-13(14(18)19)17-15(20)16-7-10-4-11(8-16)6-12(5-10)9-16/h10-13H,2-9H2,1H3,(H,17,20)(H,18,19)/t10?,11?,12?,13-,16?/m1/s1.
What are the key properties of (2R)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoic acid?
(2R)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 311.45 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 7128712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).