(2S)-2-[[2-(1-adamantylsulfanyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

C19H27N3O3S — CID 95218230

IUPAC(2S)-2-[[2-(1-adamantylsulfanyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
SMILESCc1n[nH]c(C)c1[C@H](NC(=O)CSC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C19H27N3O3S/c1-10-16(11(2)22-21-10)17(18(24)25)20-15(23)9-26-19-6-12-3-13(7-19)5-14(4-12)8-19/h12-14,17H,3-9H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t12?,13?,14?,17-,19?/m0/s1
InChIKeyNMJVEAQXZVMTFU-AFRKLYKTSA-N
MW377.51 g/mol
LogP2.97
Rot. Bonds6

About (2S)-2-[[2-(1-adamantylsulfanyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

(2S)-2-[[2-(1-adamantylsulfanyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid (PubChem CID 95218230) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is (2S)-2-[[2-(1-adamantylsulfanyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(1-adamantylsulfanyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
PubChem CID95218230
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name(2S)-2-[[2-(1-adamantylsulfanyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
SMILESCc1n[nH]c(C)c1[C@H](NC(=O)CSC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C19H27N3O3S/c1-10-16(11(2)22-21-10)17(18(24)25)20-15(23)9-26-19-6-12-3-13(7-19)5-14(4-12)8-19/h12-14,17H,3-9H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t12?,13?,14?,17-,19?/m0/s1
InChIKeyNMJVEAQXZVMTFU-AFRKLYKTSA-N
XLogP2.97
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-(1-adamantylsulfanyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1-adamantylsulfanyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
The IUPAC name of (2S)-2-[[2-(1-adamantylsulfanyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid (CID 95218230) is (2S)-2-[[2-(1-adamantylsulfanyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid.
What is the SMILES notation for (2S)-2-[[2-(1-adamantylsulfanyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
The canonical SMILES for (2S)-2-[[2-(1-adamantylsulfanyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid is Cc1n[nH]c(C)c1[C@H](NC(=O)CSC12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(1-adamantylsulfanyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
The InChIKey is NMJVEAQXZVMTFU-AFRKLYKTSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-10-16(11(2)22-21-10)17(18(24)25)20-15(23)9-26-19-6-12-3-13(7-19)5-14(4-12)8-19/h12-14,17H,3-9H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t12?,13?,14?,17-,19?/m0/s1.
What are the key properties of (2S)-2-[[2-(1-adamantylsulfanyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
(2S)-2-[[2-(1-adamantylsulfanyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid has a molecular weight of 377.51 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1-adamantylsulfanyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid is sourced from PubChem (CID 95218230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).