(3R)-3-amino-4-[5-[2-chloroethyl(propyl)amino]-2-methylphenyl]butanoic acid

C16H25ClN2O2 — CID 170364791

IUPAC(3R)-3-amino-4-[5-[2-chloroethyl(propyl)amino]-2-methylphenyl]butanoic acid
SMILESCCCN(CCCl)c1ccc(C)c(C[C@@H](N)CC(=O)O)c1
InChIInChI=1S/C16H25ClN2O2/c1-3-7-19(8-6-17)15-5-4-12(2)13(10-15)9-14(18)11-16(20)21/h4-5,10,14H,3,6-9,11,18H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeySQLVUCOXFOUFPZ-CQSZACIVSA-N
MW312.84 g/mol
LogP2.79
Rot. Bonds9

About (3R)-3-amino-4-[5-[2-chloroethyl(propyl)amino]-2-methylphenyl]butanoic acid

(3R)-3-amino-4-[5-[2-chloroethyl(propyl)amino]-2-methylphenyl]butanoic acid (PubChem CID 170364791) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is (3R)-3-amino-4-[5-[2-chloroethyl(propyl)amino]-2-methylphenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-amino-4-[5-[2-chloroethyl(propyl)amino]-2-methylphenyl]butanoic acid
PubChem CID170364791
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name(3R)-3-amino-4-[5-[2-chloroethyl(propyl)amino]-2-methylphenyl]butanoic acid
SMILESCCCN(CCCl)c1ccc(C)c(C[C@@H](N)CC(=O)O)c1
InChIInChI=1S/C16H25ClN2O2/c1-3-7-19(8-6-17)15-5-4-12(2)13(10-15)9-14(18)11-16(20)21/h4-5,10,14H,3,6-9,11,18H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeySQLVUCOXFOUFPZ-CQSZACIVSA-N
XLogP2.79
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]butanoic acid
CID 126510911
(3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methoxycarbonylphenyl]butanoic acid
CID 126510912
3-amino-4-[5-[2-hydroxyethyl(propyl)amino]-2-methoxyphenyl]butanoic acid
CID 145252004
3-amino-3-[4-[2-chloroethyl(propyl)amino]phenyl]propanoic acid
CID 59189683
(3R)-3-amino-4-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid
CID 118276543
3-amino-4-(2,5-dimethylphenyl)butanoic acid
CID 82351078
tert-butyl 4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175096191
4-(2-aminobutyl)-3-methyl-N,N-dipropylaniline
CID 63786915
5-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 175096996
3-amino-4-[4-[bis(2-chloroethyl)amino]phenoxy]butanoic acid;ethane
CID 145252014
(3R)-3-amino-4-[4-[bis(2-chloroethyl)amino]phenoxy]butanoic acid
CID 126511033
(3R)-3-amino-4-(2-methylphenyl)butanoic acid;hydrochloride
CID 24820268

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-[5-[2-chloroethyl(propyl)amino]-2-methylphenyl]butanoic acid?
The IUPAC name of (3R)-3-amino-4-[5-[2-chloroethyl(propyl)amino]-2-methylphenyl]butanoic acid (CID 170364791) is (3R)-3-amino-4-[5-[2-chloroethyl(propyl)amino]-2-methylphenyl]butanoic acid.
What is the SMILES notation for (3R)-3-amino-4-[5-[2-chloroethyl(propyl)amino]-2-methylphenyl]butanoic acid?
The canonical SMILES for (3R)-3-amino-4-[5-[2-chloroethyl(propyl)amino]-2-methylphenyl]butanoic acid is CCCN(CCCl)c1ccc(C)c(C[C@@H](N)CC(=O)O)c1.
What is the InChIKey of (3R)-3-amino-4-[5-[2-chloroethyl(propyl)amino]-2-methylphenyl]butanoic acid?
The InChIKey is SQLVUCOXFOUFPZ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H25ClN2O2/c1-3-7-19(8-6-17)15-5-4-12(2)13(10-15)9-14(18)11-16(20)21/h4-5,10,14H,3,6-9,11,18H2,1-2H3,(H,20,21)/t14-/m1/s1.
What are the key properties of (3R)-3-amino-4-[5-[2-chloroethyl(propyl)amino]-2-methylphenyl]butanoic acid?
(3R)-3-amino-4-[5-[2-chloroethyl(propyl)amino]-2-methylphenyl]butanoic acid has a molecular weight of 312.84 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-[5-[2-chloroethyl(propyl)amino]-2-methylphenyl]butanoic acid is sourced from PubChem (CID 170364791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).