(2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoic acid

C18H20ClF3N4O5 — CID 154357608

IUPAC(2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoic acid
SMILESCc1cc(Cl)cc2c1O[C@H](C(F)(F)F)C(C(=O)N[C@@H](CCC/N=C(\N)NO)C(=O)O)=C2
InChIInChI=1S/C18H20ClF3N4O5/c1-8-5-10(19)6-9-7-11(14(18(20,21)22)31-13(8)9)15(27)25-12(16(28)29)3-2-4-24-17(23)26-30/h5-7,12,14,30H,2-4H2,1H3,(H,25,27)(H,28,29)(H3,23,24,26)/t12-,14-/m0/s1
InChIKeyWYKDMQSNFPYEJI-JSGCOSHPSA-N
MW464.83 g/mol
LogP2.00
Rot. Bonds7

About (2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoic acid

(2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoic acid (PubChem CID 154357608) has the molecular formula C18H20ClF3N4O5 and a molecular weight of 464.83 g/mol. Its IUPAC name is (2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoic acid
PubChem CID154357608
Molecular FormulaC18H20ClF3N4O5
Molecular Weight464.83 g/mol
Exact Mass464.11
IUPAC Name(2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoic acid
SMILESCc1cc(Cl)cc2c1O[C@H](C(F)(F)F)C(C(=O)N[C@@H](CCC/N=C(\N)NO)C(=O)O)=C2
InChIInChI=1S/C18H20ClF3N4O5/c1-8-5-10(19)6-9-7-11(14(18(20,21)22)31-13(8)9)15(27)25-12(16(28)29)3-2-4-24-17(23)26-30/h5-7,12,14,30H,2-4H2,1H3,(H,25,27)(H,28,29)(H3,23,24,26)/t12-,14-/m0/s1
InChIKeyWYKDMQSNFPYEJI-JSGCOSHPSA-N
XLogP2.00
TPSA146.27 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.83
LogP ≤ 52.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoic acid (CID 154357608) is (2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoic acid is Cc1cc(Cl)cc2c1O[C@H](C(F)(F)F)C(C(=O)N[C@@H](CCC/N=C(\N)NO)C(=O)O)=C2.
What is the InChIKey of (2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoic acid?
The InChIKey is WYKDMQSNFPYEJI-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H20ClF3N4O5/c1-8-5-10(19)6-9-7-11(14(18(20,21)22)31-13(8)9)15(27)25-12(16(28)29)3-2-4-24-17(23)26-30/h5-7,12,14,30H,2-4H2,1H3,(H,25,27)(H,28,29)(H3,23,24,26)/t12-,14-/m0/s1.
What are the key properties of (2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoic acid?
(2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoic acid has a molecular weight of 464.83 g/mol, XLogP of 2.00, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 154357608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).