propan-2-yl (2S)-2-[[4-(aminomethyl)benzoyl]amino]-4-methylpentanoate;hydrochloride

C17H27ClN2O3 — CID 119326016

IUPACpropan-2-yl (2S)-2-[[4-(aminomethyl)benzoyl]amino]-4-methylpentanoate;hydrochloride
SMILESCC(C)C[C@H](NC(=O)c1ccc(CN)cc1)C(=O)OC(C)C.Cl
InChIInChI=1S/C17H26N2O3.ClH/c1-11(2)9-15(17(21)22-12(3)4)19-16(20)14-7-5-13(10-18)6-8-14;/h5-8,11-12,15H,9-10,18H2,1-4H3,(H,19,20);1H/t15-;/m0./s1
InChIKeyCLAODXGVFBPMMR-RSAXXLAASA-N
MW342.87 g/mol
LogP2.66
Rot. Bonds7

About propan-2-yl (2S)-2-[[4-(aminomethyl)benzoyl]amino]-4-methylpentanoate;hydrochloride

propan-2-yl (2S)-2-[[4-(aminomethyl)benzoyl]amino]-4-methylpentanoate;hydrochloride (PubChem CID 119326016) has the molecular formula C17H27ClN2O3 and a molecular weight of 342.87 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[4-(aminomethyl)benzoyl]amino]-4-methylpentanoate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[4-(aminomethyl)benzoyl]amino]-4-methylpentanoate;hydrochloride
PubChem CID119326016
Molecular FormulaC17H27ClN2O3
Molecular Weight342.87 g/mol
Exact Mass342.17
IUPAC Namepropan-2-yl (2S)-2-[[4-(aminomethyl)benzoyl]amino]-4-methylpentanoate;hydrochloride
SMILESCC(C)C[C@H](NC(=O)c1ccc(CN)cc1)C(=O)OC(C)C.Cl
InChIInChI=1S/C17H26N2O3.ClH/c1-11(2)9-15(17(21)22-12(3)4)19-16(20)14-7-5-13(10-18)6-8-14;/h5-8,11-12,15H,9-10,18H2,1-4H3,(H,19,20);1H/t15-;/m0./s1
InChIKeyCLAODXGVFBPMMR-RSAXXLAASA-N
XLogP2.66
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 43699907
methyl 2-[[3-(aminomethyl)benzoyl]amino]-4-methylpentanoate
CID 82546362
methyl 4-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoate
CID 43404300
[(1R)-1-cyanoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7648864
methyl 2-[(4-methoxybenzoyl)amino]-4-methylpentanoate
CID 3376404
methyl 2-[(4-fluorobenzoyl)amino]-4-methylpentanoate
CID 2915918
methyl 2-[(4-iodobenzoyl)amino]-4-methylpentanoate
CID 43404335
methyl 3-[[4-(aminomethyl)benzoyl]amino]butanoate;hydrochloride
CID 119274296
4-(aminomethyl)-N-[(2R)-butan-2-yl]benzamide
CID 30046782
(2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid
CID 971688
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7648874
4-(aminomethyl)-N-(2-methylpropoxy)benzamide
CID 82721691

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[4-(aminomethyl)benzoyl]amino]-4-methylpentanoate;hydrochloride?
The IUPAC name of propan-2-yl (2S)-2-[[4-(aminomethyl)benzoyl]amino]-4-methylpentanoate;hydrochloride (CID 119326016) is propan-2-yl (2S)-2-[[4-(aminomethyl)benzoyl]amino]-4-methylpentanoate;hydrochloride.
What is the SMILES notation for propan-2-yl (2S)-2-[[4-(aminomethyl)benzoyl]amino]-4-methylpentanoate;hydrochloride?
The canonical SMILES for propan-2-yl (2S)-2-[[4-(aminomethyl)benzoyl]amino]-4-methylpentanoate;hydrochloride is CC(C)C[C@H](NC(=O)c1ccc(CN)cc1)C(=O)OC(C)C.Cl.
What is the InChIKey of propan-2-yl (2S)-2-[[4-(aminomethyl)benzoyl]amino]-4-methylpentanoate;hydrochloride?
The InChIKey is CLAODXGVFBPMMR-RSAXXLAASA-N. The full InChI is InChI=1S/C17H26N2O3.ClH/c1-11(2)9-15(17(21)22-12(3)4)19-16(20)14-7-5-13(10-18)6-8-14;/h5-8,11-12,15H,9-10,18H2,1-4H3,(H,19,20);1H/t15-;/m0./s1.
What are the key properties of propan-2-yl (2S)-2-[[4-(aminomethyl)benzoyl]amino]-4-methylpentanoate;hydrochloride?
propan-2-yl (2S)-2-[[4-(aminomethyl)benzoyl]amino]-4-methylpentanoate;hydrochloride has a molecular weight of 342.87 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[4-(aminomethyl)benzoyl]amino]-4-methylpentanoate;hydrochloride is sourced from PubChem (CID 119326016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).