(2S)-2-[[4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoyl]amino]pentanedioic acid

C16H17Cl2F3N2O5 — CID 11430711

IUPAC(2S)-2-[[4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1cc(F)c(N(CCCl)CCCl)c(F)c1F)C(=O)O
InChIInChI=1S/C16H17Cl2F3N2O5/c17-3-5-23(6-4-18)14-9(19)7-8(12(20)13(14)21)15(26)22-10(16(27)28)1-2-11(24)25/h7,10H,1-6H2,(H,22,26)(H,24,25)(H,27,28)/t10-/m0/s1
InChIKeyLHYPERAAYSLOIH-JTQLQIEISA-N
MW445.22 g/mol
LogP2.44
Rot. Bonds11

About (2S)-2-[[4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoyl]amino]pentanedioic acid

(2S)-2-[[4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoyl]amino]pentanedioic acid (PubChem CID 11430711) has the molecular formula C16H17Cl2F3N2O5 and a molecular weight of 445.22 g/mol. Its IUPAC name is (2S)-2-[[4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoyl]amino]pentanedioic acid
PubChem CID11430711
Molecular FormulaC16H17Cl2F3N2O5
Molecular Weight445.22 g/mol
Exact Mass444.05
IUPAC Name(2S)-2-[[4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1cc(F)c(N(CCCl)CCCl)c(F)c1F)C(=O)O
InChIInChI=1S/C16H17Cl2F3N2O5/c17-3-5-23(6-4-18)14-9(19)7-8(12(20)13(14)21)15(26)22-10(16(27)28)1-2-11(24)25/h7,10H,1-6H2,(H,22,26)(H,24,25)(H,27,28)/t10-/m0/s1
InChIKeyLHYPERAAYSLOIH-JTQLQIEISA-N
XLogP2.44
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.22
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoic acid
CID 11209267
2-[(2,3,4,5-tetrafluorobenzoyl)amino]butanedioic acid
CID 78910205
(2S)-2-[(2,4,6-trifluorobenzoyl)amino]pentanedioic acid
CID 65101239
(2S)-2-[[4-[bis(2-bromoethyl)amino]-3,5-difluorophenyl]carbamoylamino]pentanedioic acid
CID 11180108
2-[(5-chloro-2-hydroxybenzoyl)amino]pentanedioic acid
CID 60832659
(2S)-2-[(4-fluoro-2-hydroxybenzoyl)amino]pentanedioic acid
CID 107013468
(2S)-2-[[2-(2-chloroethylamino)benzoyl]amino]pentanedioic acid
CID 68522690
(2R)-3-hydroxy-2-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoic acid
CID 80749154
(2S)-2-[(3-fluoro-4-methylbenzoyl)amino]pentanedioic acid
CID 61153615
(2R)-2-[[4-[bis(2-chloroethyl)amino]-3-methylphenoxy]carbonylamino]pentanedioic acid
CID 70224531
(2S)-2-[[4-[bis(2-chloroethyl)amino]-2-methylphenoxy]carbonylamino]pentanedioic acid
CID 10740845
2-[(2-iodobenzoyl)amino]pentanedioic acid
CID 3028418

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoyl]amino]pentanedioic acid (CID 11430711) is (2S)-2-[[4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoyl]amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)c1cc(F)c(N(CCCl)CCCl)c(F)c1F)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoyl]amino]pentanedioic acid?
The InChIKey is LHYPERAAYSLOIH-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17Cl2F3N2O5/c17-3-5-23(6-4-18)14-9(19)7-8(12(20)13(14)21)15(26)22-10(16(27)28)1-2-11(24)25/h7,10H,1-6H2,(H,22,26)(H,24,25)(H,27,28)/t10-/m0/s1.
What are the key properties of (2S)-2-[[4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoyl]amino]pentanedioic acid has a molecular weight of 445.22 g/mol, XLogP of 2.44, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoyl]amino]pentanedioic acid is sourced from PubChem (CID 11430711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).