(2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

C14H24N4O5 — CID 145454244

IUPAC(2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O)C(=O)O
InChIInChI=1S/C14H24N4O5/c1-7(2)11(14(22)23)17-12(20)9-4-3-5-18(9)13(21)8(15)6-10(16)19/h7-9,11H,3-6,15H2,1-2H3,(H2,16,19)(H,17,20)(H,22,23)/t8-,9-,11-/m0/s1
InChIKeyVHQSGALUSWIYOD-QXEWZRGKSA-N
MW328.37 g/mol
LogP-1.59
Rot. Bonds7

About (2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 145454244) has the molecular formula C14H24N4O5 and a molecular weight of 328.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID145454244
Molecular FormulaC14H24N4O5
Molecular Weight328.37 g/mol
Exact Mass328.17
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O)C(=O)O
InChIInChI=1S/C14H24N4O5/c1-7(2)11(14(22)23)17-12(20)9-4-3-5-18(9)13(21)8(15)6-10(16)19/h7-9,11H,3-6,15H2,1-2H3,(H2,16,19)(H,17,20)(H,22,23)/t8-,9-,11-/m0/s1
InChIKeyVHQSGALUSWIYOD-QXEWZRGKSA-N
XLogP-1.59
TPSA155.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 5-1.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (CID 145454244) is (2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is VHQSGALUSWIYOD-QXEWZRGKSA-N. The full InChI is InChI=1S/C14H24N4O5/c1-7(2)11(14(22)23)17-12(20)9-4-3-5-18(9)13(21)8(15)6-10(16)19/h7-9,11H,3-6,15H2,1-2H3,(H2,16,19)(H,17,20)(H,22,23)/t8-,9-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 328.37 g/mol, XLogP of -1.59, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 145454244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).