(2S)-2-[3-(benzylamino)propanoylamino]pentanedioic acid;deuterio 2,2,2-trifluoroacetate

C17H21F3N2O7 — CID 175694624

IUPAC(2S)-2-[3-(benzylamino)propanoylamino]pentanedioic acid;deuterio 2,2,2-trifluoroacetate
SMILESO=C(O)CC[C@H](NC(=O)CCNCc1ccccc1)C(=O)O.[2H]OC(=O)C(F)(F)F
InChIInChI=1S/C15H20N2O5.C2HF3O2/c18-13(17-12(15(21)22)6-7-14(19)20)8-9-16-10-11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-5,12,16H,6-10H2,(H,17,18)(H,19,20)(H,21,22);(H,6,7)/t12-;/m0./s1/i/hD
InChIKeyJXOREDHHWOPYET-OAXIILBYSA-N
MW423.36 g/mol
LogP1.23
Rot. Bonds10

About (2S)-2-[3-(benzylamino)propanoylamino]pentanedioic acid;deuterio 2,2,2-trifluoroacetate

(2S)-2-[3-(benzylamino)propanoylamino]pentanedioic acid;deuterio 2,2,2-trifluoroacetate (PubChem CID 175694624) has the molecular formula C17H21F3N2O7 and a molecular weight of 423.36 g/mol. Its IUPAC name is (2S)-2-[3-(benzylamino)propanoylamino]pentanedioic acid;deuterio 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2S)-2-[3-(benzylamino)propanoylamino]pentanedioic acid;deuterio 2,2,2-trifluoroacetate
PubChem CID175694624
Molecular FormulaC17H21F3N2O7
Molecular Weight423.36 g/mol
Exact Mass423.14
IUPAC Name(2S)-2-[3-(benzylamino)propanoylamino]pentanedioic acid;deuterio 2,2,2-trifluoroacetate
SMILESO=C(O)CC[C@H](NC(=O)CCNCc1ccccc1)C(=O)O.[2H]OC(=O)C(F)(F)F
InChIInChI=1S/C15H20N2O5.C2HF3O2/c18-13(17-12(15(21)22)6-7-14(19)20)8-9-16-10-11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-5,12,16H,6-10H2,(H,17,18)(H,19,20)(H,21,22);(H,6,7)/t12-;/m0./s1/i/hD
InChIKeyJXOREDHHWOPYET-OAXIILBYSA-N
XLogP1.23
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 51.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[3-(benzylamino)propanoylamino]pentanedioic acid;deuterio 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 171324517
(2R)-2-[3-(3-hydroxyphenyl)propanoylamino]pentanedioic acid
CID 25138178
tert-butyl (2S)-2-[3-(benzylamino)propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 153486880
2-[(5-oxo-5-phenylpentanoyl)amino]pentanedioic acid
CID 108796206
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]pentanedioic acid
CID 18223065
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid
CID 175972451
(2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18346614
2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid
CID 76666938
3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
3-(benzylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 42695490
N-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanamide
CID 60761684

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(benzylamino)propanoylamino]pentanedioic acid;deuterio 2,2,2-trifluoroacetate?
The IUPAC name of (2S)-2-[3-(benzylamino)propanoylamino]pentanedioic acid;deuterio 2,2,2-trifluoroacetate (CID 175694624) is (2S)-2-[3-(benzylamino)propanoylamino]pentanedioic acid;deuterio 2,2,2-trifluoroacetate.
What is the SMILES notation for (2S)-2-[3-(benzylamino)propanoylamino]pentanedioic acid;deuterio 2,2,2-trifluoroacetate?
The canonical SMILES for (2S)-2-[3-(benzylamino)propanoylamino]pentanedioic acid;deuterio 2,2,2-trifluoroacetate is O=C(O)CC[C@H](NC(=O)CCNCc1ccccc1)C(=O)O.[2H]OC(=O)C(F)(F)F.
What is the InChIKey of (2S)-2-[3-(benzylamino)propanoylamino]pentanedioic acid;deuterio 2,2,2-trifluoroacetate?
The InChIKey is JXOREDHHWOPYET-OAXIILBYSA-N. The full InChI is InChI=1S/C15H20N2O5.C2HF3O2/c18-13(17-12(15(21)22)6-7-14(19)20)8-9-16-10-11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-5,12,16H,6-10H2,(H,17,18)(H,19,20)(H,21,22);(H,6,7)/t12-;/m0./s1/i/hD.
What are the key properties of (2S)-2-[3-(benzylamino)propanoylamino]pentanedioic acid;deuterio 2,2,2-trifluoroacetate?
(2S)-2-[3-(benzylamino)propanoylamino]pentanedioic acid;deuterio 2,2,2-trifluoroacetate has a molecular weight of 423.36 g/mol, XLogP of 1.23, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(benzylamino)propanoylamino]pentanedioic acid;deuterio 2,2,2-trifluoroacetate is sourced from PubChem (CID 175694624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).