methyl 3-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoyl]amino]propanoate;hydrochloride

C16H24ClN3O4 — CID 119277502

IUPACmethyl 3-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoyl]amino]propanoate;hydrochloride
SMILESCOC(=O)CCNC(=O)c1ccc(NC(=O)[C@@H](N)C(C)C)cc1.Cl
InChIInChI=1S/C16H23N3O4.ClH/c1-10(2)14(17)16(22)19-12-6-4-11(5-7-12)15(21)18-9-8-13(20)23-3;/h4-7,10,14H,8-9,17H2,1-3H3,(H,18,21)(H,19,22);1H/t14-;/m0./s1
InChIKeyDXQCRNMNIIAAFS-UQKRIMTDSA-N
MW357.84 g/mol
LogP1.32
Rot. Bonds7

About methyl 3-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoyl]amino]propanoate;hydrochloride

methyl 3-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoyl]amino]propanoate;hydrochloride (PubChem CID 119277502) has the molecular formula C16H24ClN3O4 and a molecular weight of 357.84 g/mol. Its IUPAC name is methyl 3-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoyl]amino]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoyl]amino]propanoate;hydrochloride
PubChem CID119277502
Molecular FormulaC16H24ClN3O4
Molecular Weight357.84 g/mol
Exact Mass357.15
IUPAC Namemethyl 3-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoyl]amino]propanoate;hydrochloride
SMILESCOC(=O)CCNC(=O)c1ccc(NC(=O)[C@@H](N)C(C)C)cc1.Cl
InChIInChI=1S/C16H23N3O4.ClH/c1-10(2)14(17)16(22)19-12-6-4-11(5-7-12)15(21)18-9-8-13(20)23-3;/h4-7,10,14H,8-9,17H2,1-3H3,(H,18,21)(H,19,22);1H/t14-;/m0./s1
InChIKeyDXQCRNMNIIAAFS-UQKRIMTDSA-N
XLogP1.32
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoyl]amino]propanoate;hydrochloride with MolForge

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Related Compounds

methyl 3-[[4-[(2-aminoacetyl)amino]benzoyl]amino]propanoate;hydrochloride
CID 119277484
4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-(diethylamino)ethyl]benzamide;dihydrochloride
CID 119827857
methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate
CID 119277505
methyl 3-[[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]benzoyl]amino]propanoate
CID 120785396
4-[[(2R)-2-amino-3-methylbutanoyl]amino]-N-methylbenzamide
CID 79011407
methyl 3-[[4-[(4-amino-3-methoxybutanoyl)amino]benzoyl]amino]propanoate
CID 120587768
4-[[(2R)-2-aminopropanoyl]amino]-N-propylbenzamide;hydrochloride
CID 119297917
3-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(3-amino-3-oxopropyl)benzamide;hydrochloride
CID 119318176
methyl 2-[4-[[(2R)-2-amino-3-methylbutanoyl]amino]phenoxy]acetate
CID 79011577
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-N-ethylbenzamide
CID 61174601
4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzamide
CID 22690703
methyl 3-[[4-[3-(2-fluorophenyl)propanoylamino]benzoyl]amino]propanoate
CID 86917315

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoyl]amino]propanoate;hydrochloride?
The IUPAC name of methyl 3-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoyl]amino]propanoate;hydrochloride (CID 119277502) is methyl 3-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoyl]amino]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoyl]amino]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoyl]amino]propanoate;hydrochloride is COC(=O)CCNC(=O)c1ccc(NC(=O)[C@@H](N)C(C)C)cc1.Cl.
What is the InChIKey of methyl 3-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoyl]amino]propanoate;hydrochloride?
The InChIKey is DXQCRNMNIIAAFS-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H23N3O4.ClH/c1-10(2)14(17)16(22)19-12-6-4-11(5-7-12)15(21)18-9-8-13(20)23-3;/h4-7,10,14H,8-9,17H2,1-3H3,(H,18,21)(H,19,22);1H/t14-;/m0./s1.
What are the key properties of methyl 3-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoyl]amino]propanoate;hydrochloride?
methyl 3-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoyl]amino]propanoate;hydrochloride has a molecular weight of 357.84 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoyl]amino]propanoate;hydrochloride is sourced from PubChem (CID 119277502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).