(2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;molecular nitrogen

C18H24F3N5O4 — CID 86746038

IUPAC(2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;molecular nitrogen
SMILESN#N.NC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C18H24F3N3O4.N2/c19-18(20,21)17(28)23-11-5-4-8-14(16(26)27)24-13(15(22)25)10-9-12-6-2-1-3-7-12;1-2/h1-3,6-7,13-14,24H,4-5,8-11H2,(H2,22,25)(H,23,28)(H,26,27);/t13-,14-;/m0./s1
InChIKeyIGQHTRHWMNUTBX-IODNYQNNSA-N
MW431.42 g/mol
LogP1.39
Rot. Bonds12

About (2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;molecular nitrogen

(2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;molecular nitrogen (PubChem CID 86746038) has the molecular formula C18H24F3N5O4 and a molecular weight of 431.42 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;molecular nitrogen.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;molecular nitrogen
PubChem CID86746038
Molecular FormulaC18H24F3N5O4
Molecular Weight431.42 g/mol
Exact Mass431.18
IUPAC Name(2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;molecular nitrogen
SMILESN#N.NC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C18H24F3N3O4.N2/c19-18(20,21)17(28)23-11-5-4-8-14(16(26)27)24-13(15(22)25)10-9-12-6-2-1-3-7-12;1-2/h1-3,6-7,13-14,24H,4-5,8-11H2,(H2,22,25)(H,23,28)(H,26,27);/t13-,14-;/m0./s1
InChIKeyIGQHTRHWMNUTBX-IODNYQNNSA-N
XLogP1.39
TPSA169.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;molecular nitrogen?
The IUPAC name of (2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;molecular nitrogen (CID 86746038) is (2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;molecular nitrogen.
What is the SMILES notation for (2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;molecular nitrogen?
The canonical SMILES for (2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;molecular nitrogen is N#N.NC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;molecular nitrogen?
The InChIKey is IGQHTRHWMNUTBX-IODNYQNNSA-N. The full InChI is InChI=1S/C18H24F3N3O4.N2/c19-18(20,21)17(28)23-11-5-4-8-14(16(26)27)24-13(15(22)25)10-9-12-6-2-1-3-7-12;1-2/h1-3,6-7,13-14,24H,4-5,8-11H2,(H2,22,25)(H,23,28)(H,26,27);/t13-,14-;/m0./s1.
What are the key properties of (2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;molecular nitrogen?
(2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;molecular nitrogen has a molecular weight of 431.42 g/mol, XLogP of 1.39, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;molecular nitrogen is sourced from PubChem (CID 86746038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).