(2S)-4-acetamido-5-(1-acetamido-3-ethylpentyl)pyrrolidine-2-carboxylic acid

C16H29N3O4 — CID 70008881

IUPAC(2S)-4-acetamido-5-(1-acetamido-3-ethylpentyl)pyrrolidine-2-carboxylic acid
SMILESCCC(CC)CC(NC(C)=O)C1N[C@H](C(=O)O)CC1NC(C)=O
InChIInChI=1S/C16H29N3O4/c1-5-11(6-2)7-12(17-9(3)20)15-13(18-10(4)21)8-14(19-15)16(22)23/h11-15,19H,5-8H2,1-4H3,(H,17,20)(H,18,21)(H,22,23)/t12?,13?,14-,15?/m0/s1
InChIKeyJWMDSTLQBSUWCS-YFXXHVASSA-N
MW327.43 g/mol
LogP0.64
Rot. Bonds8

About (2S)-4-acetamido-5-(1-acetamido-3-ethylpentyl)pyrrolidine-2-carboxylic acid

(2S)-4-acetamido-5-(1-acetamido-3-ethylpentyl)pyrrolidine-2-carboxylic acid (PubChem CID 70008881) has the molecular formula C16H29N3O4 and a molecular weight of 327.43 g/mol. Its IUPAC name is (2S)-4-acetamido-5-(1-acetamido-3-ethylpentyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-acetamido-5-(1-acetamido-3-ethylpentyl)pyrrolidine-2-carboxylic acid
PubChem CID70008881
Molecular FormulaC16H29N3O4
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Name(2S)-4-acetamido-5-(1-acetamido-3-ethylpentyl)pyrrolidine-2-carboxylic acid
SMILESCCC(CC)CC(NC(C)=O)C1N[C@H](C(=O)O)CC1NC(C)=O
InChIInChI=1S/C16H29N3O4/c1-5-11(6-2)7-12(17-9(3)20)15-13(18-10(4)21)8-14(19-15)16(22)23/h11-15,19H,5-8H2,1-4H3,(H,17,20)(H,18,21)(H,22,23)/t12?,13?,14-,15?/m0/s1
InChIKeyJWMDSTLQBSUWCS-YFXXHVASSA-N
XLogP0.64
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-acetamido-5-(1-acetamido-3-ethylpentyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-acetamido-5-(1-acetamido-3-ethylpentyl)pyrrolidine-2-carboxylic acid (CID 70008881) is (2S)-4-acetamido-5-(1-acetamido-3-ethylpentyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-acetamido-5-(1-acetamido-3-ethylpentyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-acetamido-5-(1-acetamido-3-ethylpentyl)pyrrolidine-2-carboxylic acid is CCC(CC)CC(NC(C)=O)C1N[C@H](C(=O)O)CC1NC(C)=O.
What is the InChIKey of (2S)-4-acetamido-5-(1-acetamido-3-ethylpentyl)pyrrolidine-2-carboxylic acid?
The InChIKey is JWMDSTLQBSUWCS-YFXXHVASSA-N. The full InChI is InChI=1S/C16H29N3O4/c1-5-11(6-2)7-12(17-9(3)20)15-13(18-10(4)21)8-14(19-15)16(22)23/h11-15,19H,5-8H2,1-4H3,(H,17,20)(H,18,21)(H,22,23)/t12?,13?,14-,15?/m0/s1.
What are the key properties of (2S)-4-acetamido-5-(1-acetamido-3-ethylpentyl)pyrrolidine-2-carboxylic acid?
(2S)-4-acetamido-5-(1-acetamido-3-ethylpentyl)pyrrolidine-2-carboxylic acid has a molecular weight of 327.43 g/mol, XLogP of 0.64, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-acetamido-5-(1-acetamido-3-ethylpentyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70008881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).