(2S,3R)-N-(2-acetamidoethyl)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanamide

C12H25N3O3 — CID 114274672

IUPAC(2S,3R)-N-(2-acetamidoethyl)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanamide
SMILESCC(=O)NCCNC(=O)[C@@H](N)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C12H25N3O3/c1-8(18-12(3,4)5)10(13)11(17)15-7-6-14-9(2)16/h8,10H,6-7,13H2,1-5H3,(H,14,16)(H,15,17)/t8-,10+/m1/s1
InChIKeyCDELTGPPIRDHIQ-SCZZXKLOSA-N
MW259.35 g/mol
LogP-0.23
Rot. Bonds6

About (2S,3R)-N-(2-acetamidoethyl)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanamide

(2S,3R)-N-(2-acetamidoethyl)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanamide (PubChem CID 114274672) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is (2S,3R)-N-(2-acetamidoethyl)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanamide.

Molecular Properties

Compound Name(2S,3R)-N-(2-acetamidoethyl)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanamide
PubChem CID114274672
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Name(2S,3R)-N-(2-acetamidoethyl)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanamide
SMILESCC(=O)NCCNC(=O)[C@@H](N)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C12H25N3O3/c1-8(18-12(3,4)5)10(13)11(17)15-7-6-14-9(2)16/h8,10H,6-7,13H2,1-5H3,(H,14,16)(H,15,17)/t8-,10+/m1/s1
InChIKeyCDELTGPPIRDHIQ-SCZZXKLOSA-N
XLogP-0.23
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-amino-N-butyl-3-[(2-methylpropan-2-yl)oxy]butanamide
CID 71360530
(2S,3R)-2-amino-N-methoxy-3-[(2-methylpropan-2-yl)oxy]butanamide
CID 153463762
N-(2-acetamidoethyl)-2-amino-3-methylpentanamide
CID 43552884
(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-N-(2,2,2-trifluoroethoxy)butanamide
CID 114274918
methyl (2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoate;hydrochloride
CID 53393715
N-(2-acetamidoethyl)-2-amino-3,3-dimethylbutanamide
CID 76893602
tert-butyl (2S,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 91539834
prop-2-enyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 124630010
prop-2-enyl (2S,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 124630009
N-(2-acetamidoethyl)-2-bromopropanamide
CID 82110777
N-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]acetamide
CID 123710899
tert-butyl (2S)-2-(3-acetamidopropanoylamino)-3-methylbutanoate
CID 80707260

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-(2-acetamidoethyl)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanamide?
The IUPAC name of (2S,3R)-N-(2-acetamidoethyl)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanamide (CID 114274672) is (2S,3R)-N-(2-acetamidoethyl)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanamide.
What is the SMILES notation for (2S,3R)-N-(2-acetamidoethyl)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanamide?
The canonical SMILES for (2S,3R)-N-(2-acetamidoethyl)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanamide is CC(=O)NCCNC(=O)[C@@H](N)[C@@H](C)OC(C)(C)C.
What is the InChIKey of (2S,3R)-N-(2-acetamidoethyl)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanamide?
The InChIKey is CDELTGPPIRDHIQ-SCZZXKLOSA-N. The full InChI is InChI=1S/C12H25N3O3/c1-8(18-12(3,4)5)10(13)11(17)15-7-6-14-9(2)16/h8,10H,6-7,13H2,1-5H3,(H,14,16)(H,15,17)/t8-,10+/m1/s1.
What are the key properties of (2S,3R)-N-(2-acetamidoethyl)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanamide?
(2S,3R)-N-(2-acetamidoethyl)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanamide has a molecular weight of 259.35 g/mol, XLogP of -0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-(2-acetamidoethyl)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanamide is sourced from PubChem (CID 114274672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).