(2S)-N-(1-adamantyl)-2-[formyl(methyl)amino]-3-methylbutanamide

C17H28N2O2 — CID 134831249

IUPAC(2S)-N-(1-adamantyl)-2-[formyl(methyl)amino]-3-methylbutanamide
SMILESCC(C)[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N(C)C=O
InChIInChI=1S/C17H28N2O2/c1-11(2)15(19(3)10-20)16(21)18-17-7-12-4-13(8-17)6-14(5-12)9-17/h10-15H,4-9H2,1-3H3,(H,18,21)/t12?,13?,14?,15-,17?/m0/s1
InChIKeyOEGUQLSHCDHXHT-RDVIWEACSA-N
MW292.42 g/mol
LogP2.18
Rot. Bonds5

About (2S)-N-(1-adamantyl)-2-[formyl(methyl)amino]-3-methylbutanamide

(2S)-N-(1-adamantyl)-2-[formyl(methyl)amino]-3-methylbutanamide (PubChem CID 134831249) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is (2S)-N-(1-adamantyl)-2-[formyl(methyl)amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-(1-adamantyl)-2-[formyl(methyl)amino]-3-methylbutanamide
PubChem CID134831249
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name(2S)-N-(1-adamantyl)-2-[formyl(methyl)amino]-3-methylbutanamide
SMILESCC(C)[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N(C)C=O
InChIInChI=1S/C17H28N2O2/c1-11(2)15(19(3)10-20)16(21)18-17-7-12-4-13(8-17)6-14(5-12)9-17/h10-15H,4-9H2,1-3H3,(H,18,21)/t12?,13?,14?,15-,17?/m0/s1
InChIKeyOEGUQLSHCDHXHT-RDVIWEACSA-N
XLogP2.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(1-adamantyl)-2-aminopropanamide;hydrochloride
CID 119261551
4-(1-adamantylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 22090292
N-(1-adamantyl)-3-amino-2-methylbutanamide
CID 113416044
N-(1-adamantyl)-4-amino-2-methylbutanamide
CID 80541317
N-(1-adamantyl)-2-[(2-amino-2-oxoethyl)-methylamino]propanamide
CID 75361457
(2R)-N-(1-adamantyl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 9049712
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 8818642
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 8020130
1-N,4-N-bis(1-adamantyl)bicyclo[2.2.2]octane-1,4-dicarboxamide
CID 171722423
N-(1-adamantyl)but-2-enamide
CID 78906637
N-(1-adamantyl)-2-(dimethylaminooxy)acetamide
CID 161464424
4-O-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851689

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-adamantyl)-2-[formyl(methyl)amino]-3-methylbutanamide?
The IUPAC name of (2S)-N-(1-adamantyl)-2-[formyl(methyl)amino]-3-methylbutanamide (CID 134831249) is (2S)-N-(1-adamantyl)-2-[formyl(methyl)amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-(1-adamantyl)-2-[formyl(methyl)amino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-(1-adamantyl)-2-[formyl(methyl)amino]-3-methylbutanamide is CC(C)[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N(C)C=O.
What is the InChIKey of (2S)-N-(1-adamantyl)-2-[formyl(methyl)amino]-3-methylbutanamide?
The InChIKey is OEGUQLSHCDHXHT-RDVIWEACSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-11(2)15(19(3)10-20)16(21)18-17-7-12-4-13(8-17)6-14(5-12)9-17/h10-15H,4-9H2,1-3H3,(H,18,21)/t12?,13?,14?,15-,17?/m0/s1.
What are the key properties of (2S)-N-(1-adamantyl)-2-[formyl(methyl)amino]-3-methylbutanamide?
(2S)-N-(1-adamantyl)-2-[formyl(methyl)amino]-3-methylbutanamide has a molecular weight of 292.42 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-adamantyl)-2-[formyl(methyl)amino]-3-methylbutanamide is sourced from PubChem (CID 134831249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).