(2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid

C15H25N3O6 — CID 11902916

IUPAC(2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C15H25N3O6/c1-15(2,3)24-14(23)17-9(6-7-11(16)19)12(20)18-8-4-5-10(18)13(21)22/h9-10H,4-8H2,1-3H3,(H2,16,19)(H,17,23)(H,21,22)/t9-,10-/m0/s1
InChIKeyCHDKDYFCAXHHKP-UWVGGRQHSA-N
MW343.38 g/mol
LogP0.22
Rot. Bonds6

About (2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 11902916) has the molecular formula C15H25N3O6 and a molecular weight of 343.38 g/mol. Its IUPAC name is (2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID11902916
Molecular FormulaC15H25N3O6
Molecular Weight343.38 g/mol
Exact Mass343.17
IUPAC Name(2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C15H25N3O6/c1-15(2,3)24-14(23)17-9(6-7-11(16)19)12(20)18-8-4-5-10(18)13(21)22/h9-10H,4-8H2,1-3H3,(H2,16,19)(H,17,23)(H,21,22)/t9-,10-/m0/s1
InChIKeyCHDKDYFCAXHHKP-UWVGGRQHSA-N
XLogP0.22
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 70041421
1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 133124873
(2S)-1-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 25067881
tert-butyl N-[(E,2S)-1-(2-carbamoylpyrrolidin-1-yl)-6-methyl-1,5-dioxooct-6-en-2-yl]carbamate
CID 70261060
tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 54377950
(2S)-1-[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 11456145
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylic acid
CID 175504449
1-[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18224302
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
CID 166747936
(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 10974595
methyl 1-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 73191266
1-[5-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18249033

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid (CID 11902916) is (2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CHDKDYFCAXHHKP-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H25N3O6/c1-15(2,3)24-14(23)17-9(6-7-11(16)19)12(20)18-8-4-5-10(18)13(21)22/h9-10H,4-8H2,1-3H3,(H2,16,19)(H,17,23)(H,21,22)/t9-,10-/m0/s1.
What are the key properties of (2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11902916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).