(3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid;bis(2,2,2-trifluoroacetic acid)

C21H29F6N3O7 — CID 23630520

IUPAC(3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESNCCCC[C@H](N)CC(=O)N[C@H](CC(=O)O)Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O3.2C2HF3O2/c18-9-5-4-8-14(19)11-16(21)20-15(12-17(22)23)10-13-6-2-1-3-7-13;2*3-2(4,5)1(6)7/h1-3,6-7,14-15H,4-5,8-12,18-19H2,(H,20,21)(H,22,23);2*(H,6,7)/t14-,15-;;/m0../s1
InChIKeyWICZOZVIZFATSC-WVFPUEBHSA-N
MW549.47 g/mol
LogP2.30
Rot. Bonds11

About (3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid;bis(2,2,2-trifluoroacetic acid)

(3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 23630520) has the molecular formula C21H29F6N3O7 and a molecular weight of 549.47 g/mol. Its IUPAC name is (3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID23630520
Molecular FormulaC21H29F6N3O7
Molecular Weight549.47 g/mol
Exact Mass549.19
IUPAC Name(3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESNCCCC[C@H](N)CC(=O)N[C@H](CC(=O)O)Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O3.2C2HF3O2/c18-9-5-4-8-14(19)11-16(21)20-15(12-17(22)23)10-13-6-2-1-3-7-13;2*3-2(4,5)1(6)7/h1-3,6-7,14-15H,4-5,8-12,18-19H2,(H,20,21)(H,22,23);2*(H,6,7)/t14-,15-;;/m0../s1
InChIKeyWICZOZVIZFATSC-WVFPUEBHSA-N
XLogP2.30
TPSA193.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.47
LogP ≤ 52.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(3R)-3-[[(3S)-6-amino-3-[[(3R)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(3R)-1-[[(2R)-4-[[(2S)-1-carboxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-hydroxy-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentanoic acid
CID 56957047
(2S)-2,5-diamino-N-(1,3-diphenylpropan-2-yl)pentanamide
CID 155539641
3-(octanoylamino)-4-phenylbutanoic acid
CID 67920843
3-amino-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5,5-dimethylhexanamide
CID 107863107
3,7-diaminoheptanoic acid
CID 4695301
(3R)-3,7-diaminoheptanoic acid;dihydrochloride
CID 121234002
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175735177
(3S)-4-(4-chlorophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 67361324
4-[[3-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18303575
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2,6-diaminohexanoic acid
CID 157149323
3-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18741580
3-amino-N-(1,1,1-trifluoro-3-phenylpropan-2-yl)butanamide;hydrochloride
CID 119801858

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 23630520) is (3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid;bis(2,2,2-trifluoroacetic acid) is NCCCC[C@H](N)CC(=O)N[C@H](CC(=O)O)Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WICZOZVIZFATSC-WVFPUEBHSA-N. The full InChI is InChI=1S/C17H27N3O3.2C2HF3O2/c18-9-5-4-8-14(19)11-16(21)20-15(12-17(22)23)10-13-6-2-1-3-7-13;2*3-2(4,5)1(6)7/h1-3,6-7,14-15H,4-5,8-12,18-19H2,(H,20,21)(H,22,23);2*(H,6,7)/t14-,15-;;/m0../s1.
What are the key properties of (3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid;bis(2,2,2-trifluoroacetic acid)?
(3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 549.47 g/mol, XLogP of 2.30, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 23630520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).