2-[[1-[2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]butanoic acid

C17H29N3O6 — CID 143688961

IUPAC2-[[1-[2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)C1CCCN1C(=O)CNC(=O)OCC(C)(C)C)C(=O)O
InChIInChI=1S/C17H29N3O6/c1-5-11(15(23)24)19-14(22)12-7-6-8-20(12)13(21)9-18-16(25)26-10-17(2,3)4/h11-12H,5-10H2,1-4H3,(H,18,25)(H,19,22)(H,23,24)
InChIKeyGFERRBJHTAPYMY-UHFFFAOYSA-N
MW371.43 g/mol
LogP0.73
Rot. Bonds7

About 2-[[1-[2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]butanoic acid

2-[[1-[2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 143688961) has the molecular formula C17H29N3O6 and a molecular weight of 371.43 g/mol. Its IUPAC name is 2-[[1-[2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[1-[2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]butanoic acid
PubChem CID143688961
Molecular FormulaC17H29N3O6
Molecular Weight371.43 g/mol
Exact Mass371.21
IUPAC Name2-[[1-[2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)C1CCCN1C(=O)CNC(=O)OCC(C)(C)C)C(=O)O
InChIInChI=1S/C17H29N3O6/c1-5-11(15(23)24)19-14(22)12-7-6-8-20(12)13(21)9-18-16(25)26-10-17(2,3)4/h11-12H,5-10H2,1-4H3,(H,18,25)(H,19,22)(H,23,24)
InChIKeyGFERRBJHTAPYMY-UHFFFAOYSA-N
XLogP0.73
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-phenyl-2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71374608
2-[[1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18487785
2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18235648
2-[[1-[2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoic acid
CID 143688986
(2S,3S)-2-[[(2S)-1-[2-(tert-butylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 67058654
(2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 175706142
(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 129395985
(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 11714019
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18313319
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18748177
propan-2-yl N-[2-[(2S)-2-(1,2-dioxohexan-3-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143350762
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid;hydrochloride
CID 139607955

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of 2-[[1-[2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]butanoic acid (CID 143688961) is 2-[[1-[2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-[[1-[2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-[[1-[2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]butanoic acid is CCC(NC(=O)C1CCCN1C(=O)CNC(=O)OCC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[1-[2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The InChIKey is GFERRBJHTAPYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O6/c1-5-11(15(23)24)19-14(22)12-7-6-8-20(12)13(21)9-18-16(25)26-10-17(2,3)4/h11-12H,5-10H2,1-4H3,(H,18,25)(H,19,22)(H,23,24).
What are the key properties of 2-[[1-[2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
2-[[1-[2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 371.43 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 143688961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).