(3S,4S)-4-(2-aminopropanoylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid

C15H28N4O4 — CID 5278246

IUPAC(3S,4S)-4-(2-aminopropanoylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(N)C(=O)N[C@@H]1CN(C(=O)N(C(C)C)C(C)C)C[C@@H]1C(=O)O
InChIInChI=1S/C15H28N4O4/c1-8(2)19(9(3)4)15(23)18-6-11(14(21)22)12(7-18)17-13(20)10(5)16/h8-12H,6-7,16H2,1-5H3,(H,17,20)(H,21,22)/t10?,11-,12+/m0/s1
InChIKeySISRWVCVHHFNAZ-GLXQMMQGSA-N
MW328.41 g/mol
LogP0.07
Rot. Bonds5

About (3S,4S)-4-(2-aminopropanoylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-(2-aminopropanoylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 5278246) has the molecular formula C15H28N4O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (3S,4S)-4-(2-aminopropanoylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-(2-aminopropanoylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID5278246
Molecular FormulaC15H28N4O4
Molecular Weight328.41 g/mol
Exact Mass328.21
IUPAC Name(3S,4S)-4-(2-aminopropanoylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(N)C(=O)N[C@@H]1CN(C(=O)N(C(C)C)C(C)C)C[C@@H]1C(=O)O
InChIInChI=1S/C15H28N4O4/c1-8(2)19(9(3)4)15(23)18-6-11(14(21)22)12(7-18)17-13(20)10(5)16/h8-12H,6-7,16H2,1-5H3,(H,17,20)(H,21,22)/t10?,11-,12+/m0/s1
InChIKeySISRWVCVHHFNAZ-GLXQMMQGSA-N
XLogP0.07
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 515259
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CID 515279
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CID 515280
CID 515280
CID 515281
CID 515281
CID 515283
CID 515283
CID 515284
CID 515284
CID 503253
CID 503253
CID 505893
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CID 505894
CID 505894

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(2-aminopropanoylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-(2-aminopropanoylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 5278246) is (3S,4S)-4-(2-aminopropanoylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-(2-aminopropanoylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-(2-aminopropanoylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid is CC(N)C(=O)N[C@@H]1CN(C(=O)N(C(C)C)C(C)C)C[C@@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-(2-aminopropanoylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SISRWVCVHHFNAZ-GLXQMMQGSA-N. The full InChI is InChI=1S/C15H28N4O4/c1-8(2)19(9(3)4)15(23)18-6-11(14(21)22)12(7-18)17-13(20)10(5)16/h8-12H,6-7,16H2,1-5H3,(H,17,20)(H,21,22)/t10?,11-,12+/m0/s1.
What are the key properties of (3S,4S)-4-(2-aminopropanoylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-(2-aminopropanoylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 328.41 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(2-aminopropanoylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 5278246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).