butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate

C12H24N2O3 — CID 170683257

IUPACbutyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate
SMILESCCCCOC(=O)[C@@H](N)CC(=O)NC(C)(C)C
InChIInChI=1S/C12H24N2O3/c1-5-6-7-17-11(16)9(13)8-10(15)14-12(2,3)4/h9H,5-8,13H2,1-4H3,(H,14,15)/t9-/m0/s1
InChIKeyQTTPIFVEXGMJDQ-VIFPVBQESA-N
MW244.33 g/mol
LogP0.96
Rot. Bonds6

About butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate

butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate (PubChem CID 170683257) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate.

Molecular Properties

Compound Namebutyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate
PubChem CID170683257
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Namebutyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate
SMILESCCCCOC(=O)[C@@H](N)CC(=O)NC(C)(C)C
InChIInChI=1S/C12H24N2O3/c1-5-6-7-17-11(16)9(13)8-10(15)14-12(2,3)4/h9H,5-8,13H2,1-4H3,(H,14,15)/t9-/m0/s1
InChIKeyQTTPIFVEXGMJDQ-VIFPVBQESA-N
XLogP0.96
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl (3R)-3-amino-5-(tert-butylamino)-5-oxopentanoate
CID 118899192
pentyl 2-amino-4-oxopentanoate
CID 154083571
hexyl 2-amino-4-oxopentanoate
CID 87214543
2-amino-4-[(1-butoxy-1-oxopropan-2-yl)amino]-4-oxobutanoic acid
CID 134573884
butyl (2R)-2-amino-3-[[(2R)-2-amino-3-butoxy-3-oxopropyl]disulfanyl]propanoate
CID 87067762
(3S)-3-amino-4-hexoxy-4-oxobutanoate
CID 71371334
butyl (2R)-2-amino-4-sulfanylbutanoate
CID 87067700
N-tert-butyl-2-(undecan-6-ylamino)acetamide
CID 115355945
1-O-butyl 3-O-methyl 2-aminopropanedioate
CID 54125098
decyl 2-aminobutanoate
CID 5124907
heptadecyl (2S)-2-amino-4-methylpentanoate
CID 54540709
dibutyl (2S)-2-aminopentanedioate;hydrochloride
CID 13126106

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate?
The IUPAC name of butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate (CID 170683257) is butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate.
What is the SMILES notation for butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate?
The canonical SMILES for butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate is CCCCOC(=O)[C@@H](N)CC(=O)NC(C)(C)C.
What is the InChIKey of butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate?
The InChIKey is QTTPIFVEXGMJDQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H24N2O3/c1-5-6-7-17-11(16)9(13)8-10(15)14-12(2,3)4/h9H,5-8,13H2,1-4H3,(H,14,15)/t9-/m0/s1.
What are the key properties of butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate?
butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate has a molecular weight of 244.33 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate is sourced from PubChem (CID 170683257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).