(2S)-2-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C21H26ClF3N4O4 — CID 118222374

IUPAC(2S)-2-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C(F)(F)F)O2
InChIInChI=1S/C21H26ClF3N4O4/c1-20(2,3)12-9-15-10(8-13(12)22)7-11(16(33-15)21(23,24)25)17(30)29-14(18(31)32)5-4-6-28-19(26)27/h7-9,14,16H,4-6H2,1-3H3,(H,29,30)(H,31,32)(H4,26,27,28)/t14-,16-/m0/s1
InChIKeyKAODJTLBGUJWKM-HOCLYGCPSA-N
MW490.91 g/mol
LogP2.97
Rot. Bonds7

About (2S)-2-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 118222374) has the molecular formula C21H26ClF3N4O4 and a molecular weight of 490.91 g/mol. Its IUPAC name is (2S)-2-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID118222374
Molecular FormulaC21H26ClF3N4O4
Molecular Weight490.91 g/mol
Exact Mass490.16
IUPAC Name(2S)-2-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C(F)(F)F)O2
InChIInChI=1S/C21H26ClF3N4O4/c1-20(2,3)12-9-15-10(8-13(12)22)7-11(16(33-15)21(23,24)25)17(30)29-14(18(31)32)5-4-6-28-19(26)27/h7-9,14,16H,4-6H2,1-3H3,(H,29,30)(H,31,32)(H4,26,27,28)/t14-,16-/m0/s1
InChIKeyKAODJTLBGUJWKM-HOCLYGCPSA-N
XLogP2.97
TPSA140.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.91
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118222446
(2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoic acid
CID 154357608
6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid
CID 118222376
6-(diaminomethylideneamino)-2-[[(2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid
CID 118222312
6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid
CID 118222227
methyl 5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate
CID 118222410
methyl 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoate
CID 118222323
2-[2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxy]ethoxy-hydroxyazanium
CID 144889694
7-tert-butyl-6-chloro-2-fluoro-2H-chromene-3-carboxylic acid;molecular fluorine
CID 143004415
3-(hydroxyamino)oxybutoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889593
1,3-dinitrooxypropan-2-yl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699603
2-nitrosooxyethoxycarbonyloxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155200378

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 118222374) is (2S)-2-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C(F)(F)F)O2.
What is the InChIKey of (2S)-2-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is KAODJTLBGUJWKM-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H26ClF3N4O4/c1-20(2,3)12-9-15-10(8-13(12)22)7-11(16(33-15)21(23,24)25)17(30)29-14(18(31)32)5-4-6-28-19(26)27/h7-9,14,16H,4-6H2,1-3H3,(H,29,30)(H,31,32)(H4,26,27,28)/t14-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 490.91 g/mol, XLogP of 2.97, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 118222374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).