(3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methoxycarbonylphenyl]butanoic acid

C16H22Cl2N2O4 — CID 126510912

IUPAC(3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methoxycarbonylphenyl]butanoic acid
SMILESCOC(=O)c1ccc(N(CCCl)CCCl)cc1C[C@H](N)CC(=O)O
InChIInChI=1S/C16H22Cl2N2O4/c1-24-16(23)14-3-2-13(20(6-4-17)7-5-18)9-11(14)8-12(19)10-15(21)22/h2-3,9,12H,4-8,10,19H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyDQFBLZLYELSCDO-LBPRGKRZSA-N
MW377.27 g/mol
LogP2.10
Rot. Bonds10

About (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methoxycarbonylphenyl]butanoic acid

(3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methoxycarbonylphenyl]butanoic acid (PubChem CID 126510912) has the molecular formula C16H22Cl2N2O4 and a molecular weight of 377.27 g/mol. Its IUPAC name is (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methoxycarbonylphenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methoxycarbonylphenyl]butanoic acid
PubChem CID126510912
Molecular FormulaC16H22Cl2N2O4
Molecular Weight377.27 g/mol
Exact Mass376.10
IUPAC Name(3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methoxycarbonylphenyl]butanoic acid
SMILESCOC(=O)c1ccc(N(CCCl)CCCl)cc1C[C@H](N)CC(=O)O
InChIInChI=1S/C16H22Cl2N2O4/c1-24-16(23)14-3-2-13(20(6-4-17)7-5-18)9-11(14)8-12(19)10-15(21)22/h2-3,9,12H,4-8,10,19H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyDQFBLZLYELSCDO-LBPRGKRZSA-N
XLogP2.10
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-4-[5-[2-chloroethyl(propyl)amino]-2-methylphenyl]butanoic acid
CID 170364791
(3S)-3-amino-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]butanoic acid
CID 126510911
3-amino-4-[5-[2-hydroxyethyl(propyl)amino]-2-methoxyphenyl]butanoic acid
CID 145252004
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-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid
CID 118276543
3-amino-3-[4-[2-chloroethyl(propyl)amino]phenyl]propanoic acid
CID 59189683
3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoic acid
CID 102330963
5-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 175096996
tert-butyl (3R)-4-[5-[bis(2-chloroethyl)amino]-2-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140770866
3-amino-4-(5-chloro-2-methoxyphenyl)butanoic acid
CID 82478281
(3S)-3-amino-4-[5-(3-chloropropyl)-2-methoxyphenyl]butanoic acid
CID 159296460

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methoxycarbonylphenyl]butanoic acid?
The IUPAC name of (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methoxycarbonylphenyl]butanoic acid (CID 126510912) is (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methoxycarbonylphenyl]butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methoxycarbonylphenyl]butanoic acid?
The canonical SMILES for (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methoxycarbonylphenyl]butanoic acid is COC(=O)c1ccc(N(CCCl)CCCl)cc1C[C@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methoxycarbonylphenyl]butanoic acid?
The InChIKey is DQFBLZLYELSCDO-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22Cl2N2O4/c1-24-16(23)14-3-2-13(20(6-4-17)7-5-18)9-11(14)8-12(19)10-15(21)22/h2-3,9,12H,4-8,10,19H2,1H3,(H,21,22)/t12-/m0/s1.
What are the key properties of (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methoxycarbonylphenyl]butanoic acid?
(3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methoxycarbonylphenyl]butanoic acid has a molecular weight of 377.27 g/mol, XLogP of 2.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methoxycarbonylphenyl]butanoic acid is sourced from PubChem (CID 126510912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).