(3S)-6-[5-(2-chloroethylamino)-2-methoxyphenyl]-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C22H35ClN2O5 — CID 175091954

IUPAC(3S)-6-[5-(2-chloroethylamino)-2-methoxyphenyl]-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCOc1ccc(NCCCl)cc1CC(C)(C)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H35ClN2O5/c1-21(2,3)30-20(28)25-17(12-19(26)27)14-22(4,5)13-15-11-16(24-10-9-23)7-8-18(15)29-6/h7-8,11,17,24H,9-10,12-14H2,1-6H3,(H,25,28)(H,26,27)/t17-/m1/s1
InChIKeySCURXERADNTXBM-QGZVFWFLSA-N
MW442.98 g/mol
LogP4.67
Rot. Bonds11

About (3S)-6-[5-(2-chloroethylamino)-2-methoxyphenyl]-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(3S)-6-[5-(2-chloroethylamino)-2-methoxyphenyl]-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 175091954) has the molecular formula C22H35ClN2O5 and a molecular weight of 442.98 g/mol. Its IUPAC name is (3S)-6-[5-(2-chloroethylamino)-2-methoxyphenyl]-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(3S)-6-[5-(2-chloroethylamino)-2-methoxyphenyl]-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID175091954
Molecular FormulaC22H35ClN2O5
Molecular Weight442.98 g/mol
Exact Mass442.22
IUPAC Name(3S)-6-[5-(2-chloroethylamino)-2-methoxyphenyl]-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCOc1ccc(NCCCl)cc1CC(C)(C)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H35ClN2O5/c1-21(2,3)30-20(28)25-17(12-19(26)27)14-22(4,5)13-15-11-16(24-10-9-23)7-8-18(15)29-6/h7-8,11,17,24H,9-10,12-14H2,1-6H3,(H,25,28)(H,26,27)/t17-/m1/s1
InChIKeySCURXERADNTXBM-QGZVFWFLSA-N
XLogP4.67
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.98
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-4-[5-[bis(2-chloroethyl)amino]-2-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140770866
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7010139
3-(3-ethyl-4-methoxyanilino)propanoic acid
CID 98783832
3-[3-(2-chloroethylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 77305552
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
4-(3,5-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137332843
(3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118280254
(3R)-3-(4-methoxy-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103667597
3-(5-amino-2-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118276903
4-(3-ethyl-4-methoxyanilino)butanoic acid
CID 115218434
(3S)-4-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761563
(3S)-4-[5-[bis(2-chloroethyl)carbamoyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 126511068

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[5-(2-chloroethylamino)-2-methoxyphenyl]-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (3S)-6-[5-(2-chloroethylamino)-2-methoxyphenyl]-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 175091954) is (3S)-6-[5-(2-chloroethylamino)-2-methoxyphenyl]-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (3S)-6-[5-(2-chloroethylamino)-2-methoxyphenyl]-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (3S)-6-[5-(2-chloroethylamino)-2-methoxyphenyl]-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is COc1ccc(NCCCl)cc1CC(C)(C)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (3S)-6-[5-(2-chloroethylamino)-2-methoxyphenyl]-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is SCURXERADNTXBM-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H35ClN2O5/c1-21(2,3)30-20(28)25-17(12-19(26)27)14-22(4,5)13-15-11-16(24-10-9-23)7-8-18(15)29-6/h7-8,11,17,24H,9-10,12-14H2,1-6H3,(H,25,28)(H,26,27)/t17-/m1/s1.
What are the key properties of (3S)-6-[5-(2-chloroethylamino)-2-methoxyphenyl]-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(3S)-6-[5-(2-chloroethylamino)-2-methoxyphenyl]-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 442.98 g/mol, XLogP of 4.67, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[5-(2-chloroethylamino)-2-methoxyphenyl]-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 175091954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).