N-trifluoroacetyl-l-valyl-l-threonine methyl ester

C12H19F3N2O5 — CID 129756358

IUPACmethyl (2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoate
SMILESC[C@H]([C@@H](C(=O)OC)NC(=O)[C@H](C(C)C)NC(=O)C(F)(F)F)O
InChIInChI=1S/C12H19F3N2O5/c1-5(2)7(17-11(21)12(13,14)15)9(19)16-8(6(3)18)10(20)22-4/h5-8,18H,1-4H3,(H,16,19)(H,17,21)/t6-,7+,8+/m1/s1
InChIKeyKOEMFXVSLSQTCU-CSMHCCOUSA-N
MW328.28 g/mol
LogP0.80
Rot. Bonds7

About N-trifluoroacetyl-l-valyl-l-threonine methyl ester

N-trifluoroacetyl-l-valyl-l-threonine methyl ester (PubChem CID 129756358) has the molecular formula C12H19F3N2O5 and a molecular weight of 328.28 g/mol. Its IUPAC name is methyl (2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoate.

Molecular Properties

Compound NameN-trifluoroacetyl-l-valyl-l-threonine methyl ester
PubChem CID129756358
Molecular FormulaC12H19F3N2O5
Molecular Weight328.28 g/mol
Exact Mass328.12
IUPAC Namemethyl (2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoate
SMILESC[C@H]([C@@H](C(=O)OC)NC(=O)[C@H](C(C)C)NC(=O)C(F)(F)F)O
InChIInChI=1S/C12H19F3N2O5/c1-5(2)7(17-11(21)12(13,14)15)9(19)16-8(6(3)18)10(20)22-4/h5-8,18H,1-4H3,(H,16,19)(H,17,21)/t6-,7+,8+/m1/s1
InChIKeyKOEMFXVSLSQTCU-CSMHCCOUSA-N
XLogP0.80
TPSA105.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity425

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-trifluoroacetyl-l-valyl-l-threonine methyl ester 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

Val-Ser
CID 6992640
Ile-Thr
CID 18218220
Leucylthreonine
CID 18218222
Thr-Val
CID 7020902
Leu-Thr
CID 10353878
2-[(2-Amino-3-methylbutanoyl)amino]-3-hydroxypropanoic acid
CID 139506
Valylthreonine
CID 156908028
CID 6992639
CID 6992639
Thr-Thr
CID 11321969
L-Isoleucyl-L-threonine
CID 44298493
2-[(2-Amino-3-methylbutanoyl)amino]-3-hydroxybutanoic acid
CID 4046492
Val-Thr
CID 9815826

Frequently Asked Questions

What is the IUPAC name of N-trifluoroacetyl-l-valyl-l-threonine methyl ester?
The IUPAC name of N-trifluoroacetyl-l-valyl-l-threonine methyl ester (CID 129756358) is methyl (2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoate.
What is the SMILES notation for N-trifluoroacetyl-l-valyl-l-threonine methyl ester?
The canonical SMILES for N-trifluoroacetyl-l-valyl-l-threonine methyl ester is C[C@H]([C@@H](C(=O)OC)NC(=O)[C@H](C(C)C)NC(=O)C(F)(F)F)O.
What is the InChIKey of N-trifluoroacetyl-l-valyl-l-threonine methyl ester?
The InChIKey is KOEMFXVSLSQTCU-CSMHCCOUSA-N. The full InChI is InChI=1S/C12H19F3N2O5/c1-5(2)7(17-11(21)12(13,14)15)9(19)16-8(6(3)18)10(20)22-4/h5-8,18H,1-4H3,(H,16,19)(H,17,21)/t6-,7+,8+/m1/s1.
What are the key properties of N-trifluoroacetyl-l-valyl-l-threonine methyl ester?
N-trifluoroacetyl-l-valyl-l-threonine methyl ester has a molecular weight of 328.28 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-trifluoroacetyl-l-valyl-l-threonine methyl ester is sourced from PubChem (CID 129756358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).