(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid

C16H20F6N4O10 — CID 87618645

IUPAC(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
SMILESC[C@H](O)[C@H](N)C(=O)NCC(=O)N[C@@H](COC(=O)C(F)(F)F)C(=O)N[C@@H](COC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C16H20F6N4O10/c1-5(27)9(23)11(30)24-2-8(28)25-6(3-35-13(33)15(17,18)19)10(29)26-7(12(31)32)4-36-14(34)16(20,21)22/h5-7,9,27H,2-4,23H2,1H3,(H,24,30)(H,25,28)(H,26,29)(H,31,32)/t5-,6-,7-,9-/m0/s1
InChIKeyKYQNKXJMNCQRHT-AZRUVXNYSA-N
MW542.34 g/mol
LogP-2.92
Rot. Bonds12

About (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid

(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid (PubChem CID 87618645) has the molecular formula C16H20F6N4O10 and a molecular weight of 542.34 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
PubChem CID87618645
Molecular FormulaC16H20F6N4O10
Molecular Weight542.34 g/mol
Exact Mass542.11
IUPAC Name(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
SMILESC[C@H](O)[C@H](N)C(=O)NCC(=O)N[C@@H](COC(=O)C(F)(F)F)C(=O)N[C@@H](COC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C16H20F6N4O10/c1-5(27)9(23)11(30)24-2-8(28)25-6(3-35-13(33)15(17,18)19)10(29)26-7(12(31)32)4-36-14(34)16(20,21)22/h5-7,9,27H,2-4,23H2,1H3,(H,24,30)(H,25,28)(H,26,29)(H,31,32)/t5-,6-,7-,9-/m0/s1
InChIKeyKYQNKXJMNCQRHT-AZRUVXNYSA-N
XLogP-2.92
TPSA223.45 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.34
LogP ≤ 5-2.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid (CID 87618645) is (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid is C[C@H](O)[C@H](N)C(=O)NCC(=O)N[C@@H](COC(=O)C(F)(F)F)C(=O)N[C@@H](COC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?
The InChIKey is KYQNKXJMNCQRHT-AZRUVXNYSA-N. The full InChI is InChI=1S/C16H20F6N4O10/c1-5(27)9(23)11(30)24-2-8(28)25-6(3-35-13(33)15(17,18)19)10(29)26-7(12(31)32)4-36-14(34)16(20,21)22/h5-7,9,27H,2-4,23H2,1H3,(H,24,30)(H,25,28)(H,26,29)(H,31,32)/t5-,6-,7-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?
(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid has a molecular weight of 542.34 g/mol, XLogP of -2.92, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid is sourced from PubChem (CID 87618645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).