propan-2-yl (2S)-4-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]pentanoate;hydrochloride

C14H29ClN2O3 — CID 119787714

IUPACpropan-2-yl (2S)-4-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]pentanoate;hydrochloride
SMILESCNCC(C)C(=O)N[C@@H](CC(C)C)C(=O)OC(C)C.Cl
InChIInChI=1S/C14H28N2O3.ClH/c1-9(2)7-12(14(18)19-10(3)4)16-13(17)11(5)8-15-6;/h9-12,15H,7-8H2,1-6H3,(H,16,17);1H/t11?,12-;/m0./s1
InChIKeyBMUAFEBPFIQSAI-MMFRDWCLSA-N
MW308.85 g/mol
LogP1.75
Rot. Bonds8

About propan-2-yl (2S)-4-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]pentanoate;hydrochloride

propan-2-yl (2S)-4-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]pentanoate;hydrochloride (PubChem CID 119787714) has the molecular formula C14H29ClN2O3 and a molecular weight of 308.85 g/mol. Its IUPAC name is propan-2-yl (2S)-4-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]pentanoate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl (2S)-4-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]pentanoate;hydrochloride
PubChem CID119787714
Molecular FormulaC14H29ClN2O3
Molecular Weight308.85 g/mol
Exact Mass308.19
IUPAC Namepropan-2-yl (2S)-4-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]pentanoate;hydrochloride
SMILESCNCC(C)C(=O)N[C@@H](CC(C)C)C(=O)OC(C)C.Cl
InChIInChI=1S/C14H28N2O3.ClH/c1-9(2)7-12(14(18)19-10(3)4)16-13(17)11(5)8-15-6;/h9-12,15H,7-8H2,1-6H3,(H,16,17);1H/t11?,12-;/m0./s1
InChIKeyBMUAFEBPFIQSAI-MMFRDWCLSA-N
XLogP1.75
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl (2S)-4-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]pentanoate
CID 119787715
propan-2-yl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoate
CID 119326001
4-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]pentanoic acid
CID 79202207
propan-2-yl (2S)-2-amino-3-(methylamino)propanoate;hydrochloride
CID 154776096
methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate
CID 159698118
methyl 4-methyl-2-(propan-2-yloxycarbonylamino)pentanoate
CID 14463277
2-methyl-3-(methylamino)-N-propan-2-ylpropanamide
CID 79196226
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 15598024
propan-2-yl (2S)-2-[[4-(aminomethyl)benzoyl]amino]-4-methylpentanoate;hydrochloride
CID 119326016
methyl 2-(2-hydroxypropanoylamino)-4-methylpentanoate
CID 85353030
methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate
CID 2287365
2-methyl-3-(methylamino)-N-(5-methylhexan-2-yl)propanamide
CID 79195498

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-4-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]pentanoate;hydrochloride?
The IUPAC name of propan-2-yl (2S)-4-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]pentanoate;hydrochloride (CID 119787714) is propan-2-yl (2S)-4-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]pentanoate;hydrochloride.
What is the SMILES notation for propan-2-yl (2S)-4-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]pentanoate;hydrochloride?
The canonical SMILES for propan-2-yl (2S)-4-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]pentanoate;hydrochloride is CNCC(C)C(=O)N[C@@H](CC(C)C)C(=O)OC(C)C.Cl.
What is the InChIKey of propan-2-yl (2S)-4-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]pentanoate;hydrochloride?
The InChIKey is BMUAFEBPFIQSAI-MMFRDWCLSA-N. The full InChI is InChI=1S/C14H28N2O3.ClH/c1-9(2)7-12(14(18)19-10(3)4)16-13(17)11(5)8-15-6;/h9-12,15H,7-8H2,1-6H3,(H,16,17);1H/t11?,12-;/m0./s1.
What are the key properties of propan-2-yl (2S)-4-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]pentanoate;hydrochloride?
propan-2-yl (2S)-4-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]pentanoate;hydrochloride has a molecular weight of 308.85 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-4-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]pentanoate;hydrochloride is sourced from PubChem (CID 119787714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).