(2S)-2-[(2,5-dichlorophenyl)methyl]-3-[[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylamino]propanoic acid

C18H23Cl2NO6 — CID 67173002

IUPAC(2S)-2-[(2,5-dichlorophenyl)methyl]-3-[[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylamino]propanoic acid
SMILESCCC(=O)O[C@@H](OC(=O)NC[C@H](Cc1cc(Cl)ccc1Cl)C(=O)O)C(C)C
InChIInChI=1S/C18H23Cl2NO6/c1-4-15(22)26-17(10(2)3)27-18(25)21-9-12(16(23)24)7-11-8-13(19)5-6-14(11)20/h5-6,8,10,12,17H,4,7,9H2,1-3H3,(H,21,25)(H,23,24)/t12-,17-/m0/s1
InChIKeyQWOXTOFNBMUBFA-SJCJKPOMSA-N
MW420.29 g/mol
LogP3.90
Rot. Bonds9

About (2S)-2-[(2,5-dichlorophenyl)methyl]-3-[[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylamino]propanoic acid

(2S)-2-[(2,5-dichlorophenyl)methyl]-3-[[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylamino]propanoic acid (PubChem CID 67173002) has the molecular formula C18H23Cl2NO6 and a molecular weight of 420.29 g/mol. Its IUPAC name is (2S)-2-[(2,5-dichlorophenyl)methyl]-3-[[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,5-dichlorophenyl)methyl]-3-[[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylamino]propanoic acid
PubChem CID67173002
Molecular FormulaC18H23Cl2NO6
Molecular Weight420.29 g/mol
Exact Mass419.09
IUPAC Name(2S)-2-[(2,5-dichlorophenyl)methyl]-3-[[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylamino]propanoic acid
SMILESCCC(=O)O[C@@H](OC(=O)NC[C@H](Cc1cc(Cl)ccc1Cl)C(=O)O)C(C)C
InChIInChI=1S/C18H23Cl2NO6/c1-4-15(22)26-17(10(2)3)27-18(25)21-9-12(16(23)24)7-11-8-13(19)5-6-14(11)20/h5-6,8,10,12,17H,4,7,9H2,1-3H3,(H,21,25)(H,23,24)/t12-,17-/m0/s1
InChIKeyQWOXTOFNBMUBFA-SJCJKPOMSA-N
XLogP3.90
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]methyl]-3-(3-methylthiophen-2-yl)propanoic acid
CID 67170636
2-[(4-chlorophenyl)methyl]-3-(2,5-dichlorophenyl)propanoic acid
CID 65316701
(2S)-2-(5-chloro-2-methoxyphenoxy)-3-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid
CID 67172810
(2S)-2-amino-3-(2,5-dichlorophenyl)propanoic acid;hydrochloride
CID 71741657
2-[1-(2,5-dichlorophenyl)propan-2-yl]cyclopropane-1-carboxylic acid
CID 83931438
(2S)-3-[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(5-chloro-2-methoxyphenoxy)propanoic acid
CID 67171361
sodium 4-(4-chlorophenyl)-4-[(2-methyl-1-propanoyloxypropoxy)carbonylamino]butanoate
CID 66753375
4-(2,5-dichlorophenyl)-3-methylbutan-2-one
CID 65316691
(2S)-3-(2,5-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 50999103
(2S)-2-(2-chlorophenoxy)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid
CID 67172426
2-[(2-bromo-5-chlorophenyl)methyl]butanoic acid
CID 58222118
2-[(2,5-dichlorophenyl)methyl]-3-methylbutan-1-amine
CID 65318187

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-dichlorophenyl)methyl]-3-[[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylamino]propanoic acid?
The IUPAC name of (2S)-2-[(2,5-dichlorophenyl)methyl]-3-[[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylamino]propanoic acid (CID 67173002) is (2S)-2-[(2,5-dichlorophenyl)methyl]-3-[[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,5-dichlorophenyl)methyl]-3-[[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(2,5-dichlorophenyl)methyl]-3-[[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylamino]propanoic acid is CCC(=O)O[C@@H](OC(=O)NC[C@H](Cc1cc(Cl)ccc1Cl)C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[(2,5-dichlorophenyl)methyl]-3-[[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylamino]propanoic acid?
The InChIKey is QWOXTOFNBMUBFA-SJCJKPOMSA-N. The full InChI is InChI=1S/C18H23Cl2NO6/c1-4-15(22)26-17(10(2)3)27-18(25)21-9-12(16(23)24)7-11-8-13(19)5-6-14(11)20/h5-6,8,10,12,17H,4,7,9H2,1-3H3,(H,21,25)(H,23,24)/t12-,17-/m0/s1.
What are the key properties of (2S)-2-[(2,5-dichlorophenyl)methyl]-3-[[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylamino]propanoic acid?
(2S)-2-[(2,5-dichlorophenyl)methyl]-3-[[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylamino]propanoic acid has a molecular weight of 420.29 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-dichlorophenyl)methyl]-3-[[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylamino]propanoic acid is sourced from PubChem (CID 67173002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).