(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-[(3,3,3-trifluoro-2-oxopropyl)amino]propan-2-yl]amino]pentanoic acid

C16H24F3N3O7 — CID 154732714

IUPAC(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-[(3,3,3-trifluoro-2-oxopropyl)amino]propan-2-yl]amino]pentanoic acid
SMILESC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C)C(=O)NCC(=O)C(F)(F)F
InChIInChI=1S/C16H24F3N3O7/c1-8(12(26)20-7-10(23)16(17,18)19)21-13(27)9(5-6-11(24)25)22-14(28)29-15(2,3)4/h8-9H,5-7H2,1-4H3,(H,20,26)(H,21,27)(H,22,28)(H,24,25)/t8-,9-/m0/s1
InChIKeyIKIPFMQUTJBAKO-IUCAKERBSA-N
MW427.38 g/mol
LogP0.50
Rot. Bonds9

About (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-[(3,3,3-trifluoro-2-oxopropyl)amino]propan-2-yl]amino]pentanoic acid

(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-[(3,3,3-trifluoro-2-oxopropyl)amino]propan-2-yl]amino]pentanoic acid (PubChem CID 154732714) has the molecular formula C16H24F3N3O7 and a molecular weight of 427.38 g/mol. Its IUPAC name is (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-[(3,3,3-trifluoro-2-oxopropyl)amino]propan-2-yl]amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-[(3,3,3-trifluoro-2-oxopropyl)amino]propan-2-yl]amino]pentanoic acid
PubChem CID154732714
Molecular FormulaC16H24F3N3O7
Molecular Weight427.38 g/mol
Exact Mass427.16
IUPAC Name(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-[(3,3,3-trifluoro-2-oxopropyl)amino]propan-2-yl]amino]pentanoic acid
SMILESC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C)C(=O)NCC(=O)C(F)(F)F
InChIInChI=1S/C16H24F3N3O7/c1-8(12(26)20-7-10(23)16(17,18)19)21-13(27)9(5-6-11(24)25)22-14(28)29-15(2,3)4/h8-9H,5-7H2,1-4H3,(H,20,26)(H,21,27)(H,22,28)(H,24,25)/t8-,9-/m0/s1
InChIKeyIKIPFMQUTJBAKO-IUCAKERBSA-N
XLogP0.50
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-[(3,3,3-trifluoro-2-oxopropyl)amino]propan-2-yl]amino]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(Tert-Butoxycarbonyl)-L-Alpha-Glutamyl-N-[(1r)-1-(Carboxycarbonyl)-3,3-Difluoropropyl]-L-Leucinamide
CID 487918
(S)-3-[(S)-2-((S)-2-tert-Butoxycarbonylamino-4-carboxy-butanoylamino)-4,4-difluoro-butanoylamino]-5,5-difluoro-2-oxo-pentanoic acid
CID 492550
Boc-Glu-NH2
CID 2734757
H-Glu-Ala-Gly-CF3
CID 44452182
Boc-Glu-Leu-DL-Ala(CHF2)-carboxy
CID 59990511
(4R)-5-[[(1S)-1-methoxy-3-methylbutyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 44375284
Boc-Glu(OtBu)-Ala-Gly-CF3
CID 44452184
(4S)-4-[[(2S)-2-[[(2S)-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]-5-(methoxycarbonylamino)-5-oxopentanoic acid
CID 73345555
(2S,4R)-2-{[(tert-butoxy)carbonyl]amino}-4-carbamoyl-4-fluorobutanoic acid
CID 11065306
(2S,4S)-2-{[(tert-butoxy)carbonyl]amino}-4-carbamoyl-4-fluorobutanoic acid
CID 165978502
t-Butyloxycarbonyl-3-fluoroglutamyl-glutamyl-valine
CID 195541
(2S)-5-amino-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 15523897

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-[(3,3,3-trifluoro-2-oxopropyl)amino]propan-2-yl]amino]pentanoic acid?
The IUPAC name of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-[(3,3,3-trifluoro-2-oxopropyl)amino]propan-2-yl]amino]pentanoic acid (CID 154732714) is (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-[(3,3,3-trifluoro-2-oxopropyl)amino]propan-2-yl]amino]pentanoic acid.
What is the SMILES notation for (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-[(3,3,3-trifluoro-2-oxopropyl)amino]propan-2-yl]amino]pentanoic acid?
The canonical SMILES for (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-[(3,3,3-trifluoro-2-oxopropyl)amino]propan-2-yl]amino]pentanoic acid is C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C)C(=O)NCC(=O)C(F)(F)F.
What is the InChIKey of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-[(3,3,3-trifluoro-2-oxopropyl)amino]propan-2-yl]amino]pentanoic acid?
The InChIKey is IKIPFMQUTJBAKO-IUCAKERBSA-N. The full InChI is InChI=1S/C16H24F3N3O7/c1-8(12(26)20-7-10(23)16(17,18)19)21-13(27)9(5-6-11(24)25)22-14(28)29-15(2,3)4/h8-9H,5-7H2,1-4H3,(H,20,26)(H,21,27)(H,22,28)(H,24,25)/t8-,9-/m0/s1.
What are the key properties of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-[(3,3,3-trifluoro-2-oxopropyl)amino]propan-2-yl]amino]pentanoic acid?
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-[(3,3,3-trifluoro-2-oxopropyl)amino]propan-2-yl]amino]pentanoic acid has a molecular weight of 427.38 g/mol, XLogP of 0.50, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-[(3,3,3-trifluoro-2-oxopropyl)amino]propan-2-yl]amino]pentanoic acid is sourced from PubChem (CID 154732714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).