methyl 4-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenoxy]butanoate

C17H26N2O4 — CID 119784200

IUPACmethyl 4-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1
InChIInChI=1S/C17H26N2O4/c1-17(2,3)15(18)16(21)19-12-7-9-13(10-8-12)23-11-5-6-14(20)22-4/h7-10,15H,5-6,11,18H2,1-4H3,(H,19,21)/t15-/m1/s1
InChIKeyOYRWYLSBBDOKSP-OAHLLOKOSA-N
MW322.41 g/mol
LogP2.33
Rot. Bonds7

About methyl 4-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenoxy]butanoate

methyl 4-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenoxy]butanoate (PubChem CID 119784200) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl 4-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenoxy]butanoate
PubChem CID119784200
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Namemethyl 4-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1
InChIInChI=1S/C17H26N2O4/c1-17(2,3)15(18)16(21)19-12-7-9-13(10-8-12)23-11-5-6-14(20)22-4/h7-10,15H,5-6,11,18H2,1-4H3,(H,19,21)/t15-/m1/s1
InChIKeyOYRWYLSBBDOKSP-OAHLLOKOSA-N
XLogP2.33
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-[(3-amino-2-methylbutanoyl)amino]phenoxy]butanoate
CID 120500832
(2S)-2-amino-N-(4-methoxyphenyl)-3,3-dimethylbutanamide
CID 61149357
(2S)-2-amino-N-[4-[2-(diethylamino)ethoxy]phenyl]-3,3-dimethylbutanamide
CID 119841222
(2S)-2-amino-3,3-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butanamide
CID 119903588
methyl N-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate
CID 61179916
methyl N-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate
CID 103928929
2-amino-3,3-dimethyl-N-(4-propan-2-yloxyphenyl)butanamide
CID 76892558
methyl 4-[4-[(3-amino-3-phenylpropanoyl)amino]phenoxy]butanoate;hydrochloride
CID 119951488
methyl 4-[4-[(1-aminocyclopropanecarbonyl)amino]phenoxy]butanoate
CID 119784178
(2S)-2-amino-N-[3-(4-methoxyphenoxy)propyl]-3,3-dimethylbutanamide;hydrochloride
CID 119747949
2-amino-N-[4-(carbamoylamino)phenyl]-3,3-dimethylbutanamide
CID 76887492
methyl 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenoxy]propanoate;hydrochloride
CID 119311109

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenoxy]butanoate?
The IUPAC name of methyl 4-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenoxy]butanoate (CID 119784200) is methyl 4-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenoxy]butanoate.
What is the SMILES notation for methyl 4-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenoxy]butanoate?
The canonical SMILES for methyl 4-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenoxy]butanoate is COC(=O)CCCOc1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1.
What is the InChIKey of methyl 4-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenoxy]butanoate?
The InChIKey is OYRWYLSBBDOKSP-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-17(2,3)15(18)16(21)19-12-7-9-13(10-8-12)23-11-5-6-14(20)22-4/h7-10,15H,5-6,11,18H2,1-4H3,(H,19,21)/t15-/m1/s1.
What are the key properties of methyl 4-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenoxy]butanoate?
methyl 4-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenoxy]butanoate has a molecular weight of 322.41 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenoxy]butanoate is sourced from PubChem (CID 119784200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).