(3R,4R,5S)-5-(acetamidomethyl)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid

C14H26N4O4 — CID 505894

IUPAC(3R,4R,5S)-5-(acetamidomethyl)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCN(C(=O)N1C[C@@H](C(=O)O)[C@@H](N)[C@@H]1CNC(C)=O)C(C)C
InChIInChI=1S/C14H26N4O4/c1-5-17(8(2)3)14(22)18-7-10(13(20)21)12(15)11(18)6-16-9(4)19/h8,10-12H,5-7,15H2,1-4H3,(H,16,19)(H,20,21)/t10-,11+,12-/m1/s1
InChIKeyVMIVSKYTLYPRNN-GRYCIOLGSA-N
MW314.39 g/mol
LogP-0.31
Rot. Bonds5

About (3R,4R,5S)-5-(acetamidomethyl)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid

(3R,4R,5S)-5-(acetamidomethyl)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 505894) has the molecular formula C14H26N4O4 and a molecular weight of 314.39 g/mol. Its IUPAC name is (3R,4R,5S)-5-(acetamidomethyl)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-5-(acetamidomethyl)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID505894
Molecular FormulaC14H26N4O4
Molecular Weight314.39 g/mol
Exact Mass314.20
IUPAC Name(3R,4R,5S)-5-(acetamidomethyl)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCN(C(=O)N1C[C@@H](C(=O)O)[C@@H](N)[C@@H]1CNC(C)=O)C(C)C
InChIInChI=1S/C14H26N4O4/c1-5-17(8(2)3)14(22)18-7-10(13(20)21)12(15)11(18)6-16-9(4)19/h8,10-12H,5-7,15H2,1-4H3,(H,16,19)(H,20,21)/t10-,11+,12-/m1/s1
InChIKeyVMIVSKYTLYPRNN-GRYCIOLGSA-N
XLogP-0.31
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-5-(acetamidomethyl)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R,5S)-5-(acetamidomethyl)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 505894) is (3R,4R,5S)-5-(acetamidomethyl)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-5-(acetamidomethyl)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-5-(acetamidomethyl)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid is CCN(C(=O)N1C[C@@H](C(=O)O)[C@@H](N)[C@@H]1CNC(C)=O)C(C)C.
What is the InChIKey of (3R,4R,5S)-5-(acetamidomethyl)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VMIVSKYTLYPRNN-GRYCIOLGSA-N. The full InChI is InChI=1S/C14H26N4O4/c1-5-17(8(2)3)14(22)18-7-10(13(20)21)12(15)11(18)6-16-9(4)19/h8,10-12H,5-7,15H2,1-4H3,(H,16,19)(H,20,21)/t10-,11+,12-/m1/s1.
What are the key properties of (3R,4R,5S)-5-(acetamidomethyl)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
(3R,4R,5S)-5-(acetamidomethyl)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 314.39 g/mol, XLogP of -0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-5-(acetamidomethyl)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 505894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).