(2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid

C16H27N3O6 — CID 175971296

IUPAC(2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H27N3O6/c1-9(12(20)18-10(2)14(22)23)17-13(21)11-7-6-8-19(11)15(24)25-16(3,4)5/h9-11H,6-8H2,1-5H3,(H,17,21)(H,18,20)(H,22,23)/t9-,10-,11-/m0/s1
InChIKeyXFDHAYBBILGOTM-DCAQKATOSA-N
MW357.41 g/mol
LogP0.48
Rot. Bonds5

About (2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid (PubChem CID 175971296) has the molecular formula C16H27N3O6 and a molecular weight of 357.41 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
PubChem CID175971296
Molecular FormulaC16H27N3O6
Molecular Weight357.41 g/mol
Exact Mass357.19
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H27N3O6/c1-9(12(20)18-10(2)14(22)23)17-13(21)11-7-6-8-19(11)15(24)25-16(3,4)5/h9-11H,6-8H2,1-5H3,(H,17,21)(H,18,20)(H,22,23)/t9-,10-,11-/m0/s1
InChIKeyXFDHAYBBILGOTM-DCAQKATOSA-N
XLogP0.48
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 102295516
(2S)-3-methyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 11758831
(2S)-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid
CID 6351223
tert-butyl 2-(3-methylbutan-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 73237927
tert-butyl (2R)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 75467174
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 175971285
tert-butyl (2S)-2-[[2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 57346302
tert-butyl 2-[[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 71332934
tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate chloride
CID 154585325
tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857
tert-butyl 2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 175147411
tert-butyl (2S)-2-[[1-[[(2S)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 5492314

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid (CID 175971296) is (2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is XFDHAYBBILGOTM-DCAQKATOSA-N. The full InChI is InChI=1S/C16H27N3O6/c1-9(12(20)18-10(2)14(22)23)17-13(21)11-7-6-8-19(11)15(24)25-16(3,4)5/h9-11H,6-8H2,1-5H3,(H,17,21)(H,18,20)(H,22,23)/t9-,10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 357.41 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 175971296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).