(2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylpentanoic acid

C14H24N2O4 — CID 63768250

IUPAC(2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N1C2CCC1CC(O)C2)C(=O)O
InChIInChI=1S/C14H24N2O4/c1-8(2)5-12(13(18)19)15-14(20)16-9-3-4-10(16)7-11(17)6-9/h8-12,17H,3-7H2,1-2H3,(H,15,20)(H,18,19)/t9?,10?,11?,12-/m0/s1
InChIKeyTZBVVBPDMDMEQW-ROAFRPBMSA-N
MW284.36 g/mol
LogP1.18
Rot. Bonds4

About (2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylpentanoic acid

(2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 63768250) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is (2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylpentanoic acid
PubChem CID63768250
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name(2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N1C2CCC1CC(O)C2)C(=O)O
InChIInChI=1S/C14H24N2O4/c1-8(2)5-12(13(18)19)15-14(20)16-9-3-4-10(16)7-11(17)6-9/h8-12,17H,3-7H2,1-2H3,(H,15,20)(H,18,19)/t9?,10?,11?,12-/m0/s1
InChIKeyTZBVVBPDMDMEQW-ROAFRPBMSA-N
XLogP1.18
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63770011
(2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]hexanoic acid
CID 107146118
(2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63770014
(2R)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-3-methylbutanoic acid
CID 79010368
5-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-2-methylpentanoic acid
CID 104686686
2-[(3-hydroxypiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 61438947
(2R)-4-methyl-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)amino]pentanoic acid
CID 79165632
(2R)-2-[(3,4-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 104874475
3-hydroxy-N-methyl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 78955075
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
(2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 132574091
3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-3-oxopropanoic acid
CID 114898469

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylpentanoic acid (CID 63768250) is (2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)N1C2CCC1CC(O)C2)C(=O)O.
What is the InChIKey of (2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is TZBVVBPDMDMEQW-ROAFRPBMSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-8(2)5-12(13(18)19)15-14(20)16-9-3-4-10(16)7-11(17)6-9/h8-12,17H,3-7H2,1-2H3,(H,15,20)(H,18,19)/t9?,10?,11?,12-/m0/s1.
What are the key properties of (2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylpentanoic acid?
(2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 284.36 g/mol, XLogP of 1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 63768250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).