(2S)-1-[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C17H29N3O4 — CID 11186833

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H29N3O4/c1-11(16(22)20-9-5-8-14(20)17(23)24)19-15(21)13(18)10-12-6-3-2-4-7-12/h11-14H,2-10,18H2,1H3,(H,19,21)(H,23,24)/t11-,13-,14-/m0/s1
InChIKeyBPBXOXOVPCTJPX-UBHSHLNASA-N
MW339.44 g/mol
LogP0.86
Rot. Bonds6

About (2S)-1-[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 11186833) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID11186833
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H29N3O4/c1-11(16(22)20-9-5-8-14(20)17(23)24)19-15(21)13(18)10-12-6-3-2-4-7-12/h11-14H,2-10,18H2,1H3,(H,19,21)(H,23,24)/t11-,13-,14-/m0/s1
InChIKeyBPBXOXOVPCTJPX-UBHSHLNASA-N
XLogP0.86
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[2-[(2-cyclohexylacetyl)amino]propanoyl]piperidine-2-carboxylic acid
CID 119175764
1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22659671
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22700186
1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22658473
1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18482768
1-[2-[(3-oxo-2-sulfanylbutanoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 88663408
(2S)-1-[(2R)-2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 71419442
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 56960027
1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18478379
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 19940471
3-amino-4-[[1-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246786
methyl (2S)-1-(2-amino-3-cyclohexylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride
CID 174947725

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 11186833) is (2S)-1-[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BPBXOXOVPCTJPX-UBHSHLNASA-N. The full InChI is InChI=1S/C17H29N3O4/c1-11(16(22)20-9-5-8-14(20)17(23)24)19-15(21)13(18)10-12-6-3-2-4-7-12/h11-14H,2-10,18H2,1H3,(H,19,21)(H,23,24)/t11-,13-,14-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 339.44 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11186833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).