5-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(phenylmethoxycarbonylamino)pentanoic acid

C24H30Cl2N2O4 — CID 175096996

IUPAC5-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCc1ccc(N(CCCl)CCCl)cc1CCC(CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H30Cl2N2O4/c1-18-7-10-22(28(13-11-25)14-12-26)15-20(18)8-9-21(16-23(29)30)27-24(31)32-17-19-5-3-2-4-6-19/h2-7,10,15,21H,8-9,11-14,16-17H2,1H3,(H,27,31)(H,29,30)
InChIKeyNOSWXWUXNFDXTB-UHFFFAOYSA-N
MW481.42 g/mol
LogP4.98
Rot. Bonds13

About 5-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(phenylmethoxycarbonylamino)pentanoic acid

5-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 175096996) has the molecular formula C24H30Cl2N2O4 and a molecular weight of 481.42 g/mol. Its IUPAC name is 5-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID175096996
Molecular FormulaC24H30Cl2N2O4
Molecular Weight481.42 g/mol
Exact Mass480.16
IUPAC Name5-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCc1ccc(N(CCCl)CCCl)cc1CCC(CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H30Cl2N2O4/c1-18-7-10-22(28(13-11-25)14-12-26)15-20(18)8-9-21(16-23(29)30)27-24(31)32-17-19-5-3-2-4-6-19/h2-7,10,15,21H,8-9,11-14,16-17H2,1H3,(H,27,31)(H,29,30)
InChIKeyNOSWXWUXNFDXTB-UHFFFAOYSA-N
XLogP4.98
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
5-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 129219869
5-oxo-5-phenylmethoxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 131859948
3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3568465
(3R)-3-amino-4-[5-[2-chloroethyl(propyl)amino]-2-methylphenyl]butanoic acid
CID 170364791
(3S)-3,7-bis(phenylmethoxycarbonylamino)heptanoic acid
CID 11418942
5-amino-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 152765825
benzyl N-(6-chloro-5-oxohexan-3-yl)carbamate
CID 104701895
[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propyl]-trimethylazanium
CID 13393135
benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
CID 14021709
benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
CID 5491980

Frequently Asked Questions

What is the IUPAC name of 5-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(phenylmethoxycarbonylamino)pentanoic acid (CID 175096996) is 5-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(phenylmethoxycarbonylamino)pentanoic acid is Cc1ccc(N(CCCl)CCCl)cc1CCC(CC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of 5-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is NOSWXWUXNFDXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N2O4/c1-18-7-10-22(28(13-11-25)14-12-26)15-20(18)8-9-21(16-23(29)30)27-24(31)32-17-19-5-3-2-4-6-19/h2-7,10,15,21H,8-9,11-14,16-17H2,1H3,(H,27,31)(H,29,30).
What are the key properties of 5-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(phenylmethoxycarbonylamino)pentanoic acid?
5-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 481.42 g/mol, XLogP of 4.98, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 175096996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).