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

C20H30Br2N2O4 — CID 126511011

IUPAC(3S)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCc1ccc(N(CCBr)CCBr)cc1C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H30Br2N2O4/c1-14-5-6-17(24(9-7-21)10-8-22)12-15(14)11-16(13-18(25)26)23-19(27)28-20(2,3)4/h5-6,12,16H,7-11,13H2,1-4H3,(H,23,27)(H,25,26)/t16-/m0/s1
InChIKeyNTNRAIWPHRCXKT-INIZCTEOSA-N
MW522.28 g/mol
LogP4.50
Rot. Bonds10

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

(3S)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 126511011) has the molecular formula C20H30Br2N2O4 and a molecular weight of 522.28 g/mol. Its IUPAC name is (3S)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID126511011
Molecular FormulaC20H30Br2N2O4
Molecular Weight522.28 g/mol
Exact Mass520.06
IUPAC Name(3S)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCc1ccc(N(CCBr)CCBr)cc1C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H30Br2N2O4/c1-14-5-6-17(24(9-7-21)10-8-22)12-15(14)11-16(13-18(25)26)23-19(27)28-20(2,3)4/h5-6,12,16H,7-11,13H2,1-4H3,(H,23,27)(H,25,26)/t16-/m0/s1
InChIKeyNTNRAIWPHRCXKT-INIZCTEOSA-N
XLogP4.50
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.28
LogP ≤ 54.50
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

butyl (3R)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 150129045
(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 4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175096191
(3S)-4-[5-[bis(2-chloroethyl)carbamoyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 126511068
2-[(1R)-2-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid
CID 118276656
4-methyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]benzoic acid
CID 126510966
2-[(1R)-2-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid
CID 118276623
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
N-[(2S)-1-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
CID 140770917
tert-butyl (3R)-4-[5-[bis(2-chloroethyl)amino]-2-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140770866
4-(2,5-dibromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137332896

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (3S)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 126511011) is (3S)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (3S)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (3S)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is Cc1ccc(N(CCBr)CCBr)cc1C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (3S)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is NTNRAIWPHRCXKT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30Br2N2O4/c1-14-5-6-17(24(9-7-21)10-8-22)12-15(14)11-16(13-18(25)26)23-19(27)28-20(2,3)4/h5-6,12,16H,7-11,13H2,1-4H3,(H,23,27)(H,25,26)/t16-/m0/s1.
What are the key properties of (3S)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(3S)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 522.28 g/mol, XLogP of 4.50, 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-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 126511011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).