(3S)-4-[5-[bis(2-chloroethyl)carbamoyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C21H30Cl2N2O5 — CID 126511068

IUPAC(3S)-4-[5-[bis(2-chloroethyl)carbamoyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCc1ccc(C(=O)N(CCCl)CCCl)cc1C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H30Cl2N2O5/c1-14-5-6-15(19(28)25(9-7-22)10-8-23)11-16(14)12-17(13-18(26)27)24-20(29)30-21(2,3)4/h5-6,11,17H,7-10,12-13H2,1-4H3,(H,24,29)(H,26,27)/t17-/m0/s1
InChIKeyHSYYFHFHJPHGAW-KRWDZBQOSA-N
MW461.39 g/mol
LogP3.83
Rot. Bonds10

About (3S)-4-[5-[bis(2-chloroethyl)carbamoyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(3S)-4-[5-[bis(2-chloroethyl)carbamoyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 126511068) has the molecular formula C21H30Cl2N2O5 and a molecular weight of 461.39 g/mol. Its IUPAC name is (3S)-4-[5-[bis(2-chloroethyl)carbamoyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-[5-[bis(2-chloroethyl)carbamoyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID126511068
Molecular FormulaC21H30Cl2N2O5
Molecular Weight461.39 g/mol
Exact Mass460.15
IUPAC Name(3S)-4-[5-[bis(2-chloroethyl)carbamoyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCc1ccc(C(=O)N(CCCl)CCCl)cc1C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H30Cl2N2O5/c1-14-5-6-15(19(28)25(9-7-22)10-8-23)11-16(14)12-17(13-18(26)27)24-20(29)30-21(2,3)4/h5-6,11,17H,7-10,12-13H2,1-4H3,(H,24,29)(H,26,27)/t17-/m0/s1
InChIKeyHSYYFHFHJPHGAW-KRWDZBQOSA-N
XLogP3.83
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-4-[5-[bis(2-chloroethyl)carbamoyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Related Compounds

tert-butyl 4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175096191
4-methyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]benzoic acid
CID 126510966
(3S)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 126511011
(3S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 126511086
tert-butyl (3S)-4-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140770792
methyl (3S)-4-(5-amino-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118276553
(3S)-4-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761563
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,6-trimethylphenyl)butanoic acid
CID 137332837
tert-butyl (3R)-4-[5-[bis(2-chloroethyl)amino]-2-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140770866
tert-butyl (3S)-4-[5-(3-carbamoyloxy-1,5-dichloropentan-3-yl)-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175092877
(3R)-4-[4-[bis(2-chloroethyl)amino]phenoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 126511028
4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 175097002

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[5-[bis(2-chloroethyl)carbamoyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (3S)-4-[5-[bis(2-chloroethyl)carbamoyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 126511068) is (3S)-4-[5-[bis(2-chloroethyl)carbamoyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (3S)-4-[5-[bis(2-chloroethyl)carbamoyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (3S)-4-[5-[bis(2-chloroethyl)carbamoyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is Cc1ccc(C(=O)N(CCCl)CCCl)cc1C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (3S)-4-[5-[bis(2-chloroethyl)carbamoyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is HSYYFHFHJPHGAW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H30Cl2N2O5/c1-14-5-6-15(19(28)25(9-7-22)10-8-23)11-16(14)12-17(13-18(26)27)24-20(29)30-21(2,3)4/h5-6,11,17H,7-10,12-13H2,1-4H3,(H,24,29)(H,26,27)/t17-/m0/s1.
What are the key properties of (3S)-4-[5-[bis(2-chloroethyl)carbamoyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(3S)-4-[5-[bis(2-chloroethyl)carbamoyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 461.39 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[5-[bis(2-chloroethyl)carbamoyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 126511068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).