N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride

C15H24ClN3O2 — CID 119285748

IUPACN-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride
SMILESCCC(C)C(=O)Nc1cccc(CNC(=O)[C@@H](C)N)c1.Cl
InChIInChI=1S/C15H23N3O2.ClH/c1-4-10(2)14(19)18-13-7-5-6-12(8-13)9-17-15(20)11(3)16;/h5-8,10-11H,4,9,16H2,1-3H3,(H,17,20)(H,18,19);1H/t10?,11-;/m1./s1
InChIKeyYQQYBZMMCNIUOA-PSDUUTOMSA-N
MW313.83 g/mol
LogP2.06
Rot. Bonds6

About N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride

N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride (PubChem CID 119285748) has the molecular formula C15H24ClN3O2 and a molecular weight of 313.83 g/mol. Its IUPAC name is N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride
PubChem CID119285748
Molecular FormulaC15H24ClN3O2
Molecular Weight313.83 g/mol
Exact Mass313.16
IUPAC NameN-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride
SMILESCCC(C)C(=O)Nc1cccc(CNC(=O)[C@@H](C)N)c1.Cl
InChIInChI=1S/C15H23N3O2.ClH/c1-4-10(2)14(19)18-13-7-5-6-12(8-13)9-17-15(20)11(3)16;/h5-8,10-11H,4,9,16H2,1-3H3,(H,17,20)(H,18,19);1H/t10?,11-;/m1./s1
InChIKeyYQQYBZMMCNIUOA-PSDUUTOMSA-N
XLogP2.06
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-[[3-(2-methylbutanoylamino)phenyl]methyl]benzamide
CID 119716862
N-[(3-acetamidophenyl)methyl]-2-amino-3-methylpentanamide;hydrochloride
CID 119706304
2-ethyl-N-[[3-(2-ethylbutanoylamino)phenyl]methyl]butanamide
CID 52845726
3,5-dichloro-N-[[3-(2-methylbutanoylamino)phenyl]methyl]benzamide
CID 55749646
N-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 119282339
2-methyl-N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]butanamide
CID 111125482
(2R)-2-amino-N-[[3-(methanesulfonamido)phenyl]methyl]propanamide
CID 119277174
3-chloro-2-methyl-N-[[3-(2-methylpropanoylamino)phenyl]methyl]propanamide
CID 62728650
N-[3-[[[(2R)-2-methylbutanoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 30291694
N-[3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride
CID 119716873
2-amino-N-[3-(aminomethyl)phenyl]propanamide
CID 62070130
N-[[3-(2-methylbutanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide
CID 78882027

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride?
The IUPAC name of N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride (CID 119285748) is N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride.
What is the SMILES notation for N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride?
The canonical SMILES for N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride is CCC(C)C(=O)Nc1cccc(CNC(=O)[C@@H](C)N)c1.Cl.
What is the InChIKey of N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride?
The InChIKey is YQQYBZMMCNIUOA-PSDUUTOMSA-N. The full InChI is InChI=1S/C15H23N3O2.ClH/c1-4-10(2)14(19)18-13-7-5-6-12(8-13)9-17-15(20)11(3)16;/h5-8,10-11H,4,9,16H2,1-3H3,(H,17,20)(H,18,19);1H/t10?,11-;/m1./s1.
What are the key properties of N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride?
N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride has a molecular weight of 313.83 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride is sourced from PubChem (CID 119285748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).