(2S)-2-[[4-[bis(2-bromoethyl)amino]-3,5-difluorophenyl]carbamoylamino]pentanedioic acid

C16H19Br2F2N3O5 — CID 11180108

IUPAC(2S)-2-[[4-[bis(2-bromoethyl)amino]-3,5-difluorophenyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)Nc1cc(F)c(N(CCBr)CCBr)c(F)c1)C(=O)O
InChIInChI=1S/C16H19Br2F2N3O5/c17-3-5-23(6-4-18)14-10(19)7-9(8-11(14)20)21-16(28)22-12(15(26)27)1-2-13(24)25/h7-8,12H,1-6H2,(H,24,25)(H,26,27)(H2,21,22,28)/t12-/m0/s1
InChIKeyPEXWUXZGVJPLJI-LBPRGKRZSA-N
MW531.15 g/mol
LogP3.00
Rot. Bonds11

About (2S)-2-[[4-[bis(2-bromoethyl)amino]-3,5-difluorophenyl]carbamoylamino]pentanedioic acid

(2S)-2-[[4-[bis(2-bromoethyl)amino]-3,5-difluorophenyl]carbamoylamino]pentanedioic acid (PubChem CID 11180108) has the molecular formula C16H19Br2F2N3O5 and a molecular weight of 531.15 g/mol. Its IUPAC name is (2S)-2-[[4-[bis(2-bromoethyl)amino]-3,5-difluorophenyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[bis(2-bromoethyl)amino]-3,5-difluorophenyl]carbamoylamino]pentanedioic acid
PubChem CID11180108
Molecular FormulaC16H19Br2F2N3O5
Molecular Weight531.15 g/mol
Exact Mass528.97
IUPAC Name(2S)-2-[[4-[bis(2-bromoethyl)amino]-3,5-difluorophenyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)Nc1cc(F)c(N(CCBr)CCBr)c(F)c1)C(=O)O
InChIInChI=1S/C16H19Br2F2N3O5/c17-3-5-23(6-4-18)14-10(19)7-9(8-11(14)20)21-16(28)22-12(15(26)27)1-2-13(24)25/h7-8,12H,1-6H2,(H,24,25)(H,26,27)(H2,21,22,28)/t12-/m0/s1
InChIKeyPEXWUXZGVJPLJI-LBPRGKRZSA-N
XLogP3.00
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.15
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61189405
2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61185609
(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61191038
(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid
CID 104780121
(2S)-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid
CID 107566862
2-[(5-chloro-2-fluorophenyl)carbamoylamino]pentanedioic acid
CID 61197126
(2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid
CID 61190320
2-[(2,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 60828611
(2S)-2-[[4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoyl]amino]pentanedioic acid
CID 11430711
2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61189965
2-[(4-bromo-3-chlorophenyl)carbamoylamino]pentanedioic acid
CID 107614603
(2S)-2-[(2,4,6-trifluorobenzoyl)amino]pentanedioic acid
CID 65101239

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[bis(2-bromoethyl)amino]-3,5-difluorophenyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[bis(2-bromoethyl)amino]-3,5-difluorophenyl]carbamoylamino]pentanedioic acid (CID 11180108) is (2S)-2-[[4-[bis(2-bromoethyl)amino]-3,5-difluorophenyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[bis(2-bromoethyl)amino]-3,5-difluorophenyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[bis(2-bromoethyl)amino]-3,5-difluorophenyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)Nc1cc(F)c(N(CCBr)CCBr)c(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[bis(2-bromoethyl)amino]-3,5-difluorophenyl]carbamoylamino]pentanedioic acid?
The InChIKey is PEXWUXZGVJPLJI-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19Br2F2N3O5/c17-3-5-23(6-4-18)14-10(19)7-9(8-11(14)20)21-16(28)22-12(15(26)27)1-2-13(24)25/h7-8,12H,1-6H2,(H,24,25)(H,26,27)(H2,21,22,28)/t12-/m0/s1.
What are the key properties of (2S)-2-[[4-[bis(2-bromoethyl)amino]-3,5-difluorophenyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[4-[bis(2-bromoethyl)amino]-3,5-difluorophenyl]carbamoylamino]pentanedioic acid has a molecular weight of 531.15 g/mol, XLogP of 3.00, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[bis(2-bromoethyl)amino]-3,5-difluorophenyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 11180108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).