(2R)-2-[[(2R)-2-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid

C22H33Cl2N3O4S — CID 71391708

IUPAC(2R)-2-[[(2R)-2-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)[C@H](NC(=O)Cc1ccc(N(CCCl)CCCl)cc1)C(C)C)C(=O)O
InChIInChI=1S/C22H33Cl2N3O4S/c1-15(2)20(21(29)25-18(22(30)31)8-13-32-3)26-19(28)14-16-4-6-17(7-5-16)27(11-9-23)12-10-24/h4-7,15,18,20H,8-14H2,1-3H3,(H,25,29)(H,26,28)(H,30,31)/t18-,20-/m1/s1
InChIKeyMCJMTARMCWUXDV-UYAOXDASSA-N
MW506.50 g/mol
LogP2.98
Rot. Bonds15

About (2R)-2-[[(2R)-2-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid

(2R)-2-[[(2R)-2-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 71391708) has the molecular formula C22H33Cl2N3O4S and a molecular weight of 506.50 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID71391708
Molecular FormulaC22H33Cl2N3O4S
Molecular Weight506.50 g/mol
Exact Mass505.16
IUPAC Name(2R)-2-[[(2R)-2-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)[C@H](NC(=O)Cc1ccc(N(CCCl)CCCl)cc1)C(C)C)C(=O)O
InChIInChI=1S/C22H33Cl2N3O4S/c1-15(2)20(21(29)25-18(22(30)31)8-13-32-3)26-19(28)14-16-4-6-17(7-5-16)27(11-9-23)12-10-24/h4-7,15,18,20H,8-14H2,1-3H3,(H,25,29)(H,26,28)(H,30,31)/t18-,20-/m1/s1
InChIKeyMCJMTARMCWUXDV-UYAOXDASSA-N
XLogP2.98
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(2R)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906157
(2S)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 61153726
(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 28934137
(2S)-2-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 56967921
ethyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
CID 21144646
3-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18492305
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18748284
(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(4,4-diphosphonobutanoylamino)propanoic acid
CID 11027877
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19999110
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254458
2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19954765
2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18305463

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[(2R)-2-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid (CID 71391708) is (2R)-2-[[(2R)-2-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-2-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-2-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)[C@H](NC(=O)Cc1ccc(N(CCCl)CCCl)cc1)C(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[[(2R)-2-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is MCJMTARMCWUXDV-UYAOXDASSA-N. The full InChI is InChI=1S/C22H33Cl2N3O4S/c1-15(2)20(21(29)25-18(22(30)31)8-13-32-3)26-19(28)14-16-4-6-17(7-5-16)27(11-9-23)12-10-24/h4-7,15,18,20H,8-14H2,1-3H3,(H,25,29)(H,26,28)(H,30,31)/t18-,20-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[(2R)-2-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 506.50 g/mol, XLogP of 2.98, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 71391708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).