(2S)-2-[(1-oxo-4-phenyl-1-propan-2-yloxybutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

C21H29F3N2O5 — CID 139503102

IUPAC(2S)-2-[(1-oxo-4-phenyl-1-propan-2-yloxybutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESCC(C)OC(=O)C(CCc1ccccc1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C21H29F3N2O5/c1-14(2)31-19(29)17(12-11-15-8-4-3-5-9-15)26-16(18(27)28)10-6-7-13-25-20(30)21(22,23)24/h3-5,8-9,14,16-17,26H,6-7,10-13H2,1-2H3,(H,25,30)(H,27,28)/t16-,17?/m0/s1
InChIKeyLQMTZZFBPQZLAV-BHWOMJMDSA-N
MW446.47 g/mol
LogP2.83
Rot. Bonds13

About (2S)-2-[(1-oxo-4-phenyl-1-propan-2-yloxybutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

(2S)-2-[(1-oxo-4-phenyl-1-propan-2-yloxybutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (PubChem CID 139503102) has the molecular formula C21H29F3N2O5 and a molecular weight of 446.47 g/mol. Its IUPAC name is (2S)-2-[(1-oxo-4-phenyl-1-propan-2-yloxybutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-oxo-4-phenyl-1-propan-2-yloxybutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
PubChem CID139503102
Molecular FormulaC21H29F3N2O5
Molecular Weight446.47 g/mol
Exact Mass446.20
IUPAC Name(2S)-2-[(1-oxo-4-phenyl-1-propan-2-yloxybutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESCC(C)OC(=O)C(CCc1ccccc1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C21H29F3N2O5/c1-14(2)31-19(29)17(12-11-15-8-4-3-5-9-15)26-16(18(27)28)10-6-7-13-25-20(30)21(22,23)24/h3-5,8-9,14,16-17,26H,6-7,10-13H2,1-2H3,(H,25,30)(H,27,28)/t16-,17?/m0/s1
InChIKeyLQMTZZFBPQZLAV-BHWOMJMDSA-N
XLogP2.83
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 141479934
(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 139503103
(2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;molecular nitrogen
CID 86746038
(2S)-2-[[(2S)-1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 102269400
(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid;molecular nitrogen
CID 131721991
(2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 54501952
(2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid
CID 71314526
benzyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylate;(Z)-but-2-enedioic acid
CID 160974779
(2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 14390812
tert-butyl (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 14406836
(2S)-4-methyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-phenylbutan-2-yl]amino]pentanoic acid
CID 15172723
2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid
CID 159507037

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-oxo-4-phenyl-1-propan-2-yloxybutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(1-oxo-4-phenyl-1-propan-2-yloxybutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (CID 139503102) is (2S)-2-[(1-oxo-4-phenyl-1-propan-2-yloxybutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(1-oxo-4-phenyl-1-propan-2-yloxybutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(1-oxo-4-phenyl-1-propan-2-yloxybutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is CC(C)OC(=O)C(CCc1ccccc1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[(1-oxo-4-phenyl-1-propan-2-yloxybutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The InChIKey is LQMTZZFBPQZLAV-BHWOMJMDSA-N. The full InChI is InChI=1S/C21H29F3N2O5/c1-14(2)31-19(29)17(12-11-15-8-4-3-5-9-15)26-16(18(27)28)10-6-7-13-25-20(30)21(22,23)24/h3-5,8-9,14,16-17,26H,6-7,10-13H2,1-2H3,(H,25,30)(H,27,28)/t16-,17?/m0/s1.
What are the key properties of (2S)-2-[(1-oxo-4-phenyl-1-propan-2-yloxybutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
(2S)-2-[(1-oxo-4-phenyl-1-propan-2-yloxybutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid has a molecular weight of 446.47 g/mol, XLogP of 2.83, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-oxo-4-phenyl-1-propan-2-yloxybutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is sourced from PubChem (CID 139503102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).