(2S)-2-[[(2S)-2-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid

C13H21N3O7 — CID 142058684

IUPAC(2S)-2-[[(2S)-2-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C13H21N3O7/c1-6(11(20)15-9(5-17)13(22)23)14-12(21)10-3-8(19)4-16(10)7(2)18/h6,8-10,17,19H,3-5H2,1-2H3,(H,14,21)(H,15,20)(H,22,23)/t6-,8+,9-,10-/m0/s1
InChIKeyIAFOZPTZHZYVEY-NORCUCSASA-N
MW331.33 g/mol
LogP-2.97
Rot. Bonds6

About (2S)-2-[[(2S)-2-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-2-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 142058684) has the molecular formula C13H21N3O7 and a molecular weight of 331.33 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
PubChem CID142058684
Molecular FormulaC13H21N3O7
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Name(2S)-2-[[(2S)-2-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C13H21N3O7/c1-6(11(20)15-9(5-17)13(22)23)14-12(21)10-3-8(19)4-16(10)7(2)18/h6,8-10,17,19H,3-5H2,1-2H3,(H,14,21)(H,15,20)(H,22,23)/t6-,8+,9-,10-/m0/s1
InChIKeyIAFOZPTZHZYVEY-NORCUCSASA-N
XLogP-2.97
TPSA156.27 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 5-2.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[(2S,4R)-1-(2-carboxyacetyl)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid;fermium
CID 58935318
(2S)-2-[[(2S)-2-[[(2S,4R)-1-formyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 89339328
2-[(1-acetyl-4-hydroxypyrrolidine-2-carbonyl)amino]-5-aminopentanoic acid
CID 69045484
(2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 69042765
(2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 69040594
(2S)-2-(2-acetamidopropanoylamino)-3-hydroxypropanoic acid
CID 61153507
5-[2-[[1-[[1-[(1-cyclohexyl-2-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate
CID 22952781
(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxamide
CID 45116064
1-[(2R,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]ethanone
CID 58595355
1-(1-acetyl-4-hydroxypyrrolidin-2-yl)ethanone
CID 20687038
3-hydroxy-2-[2-[[1-[2-[[1-[2-[2-[[1-[3-hydroxy-2-[2-[3-(propan-2-ylamino)propanoylamino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid
CID 176672068
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 175876842

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid (CID 142058684) is (2S)-2-[[(2S)-2-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid is CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is IAFOZPTZHZYVEY-NORCUCSASA-N. The full InChI is InChI=1S/C13H21N3O7/c1-6(11(20)15-9(5-17)13(22)23)14-12(21)10-3-8(19)4-16(10)7(2)18/h6,8-10,17,19H,3-5H2,1-2H3,(H,14,21)(H,15,20)(H,22,23)/t6-,8+,9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(2S)-2-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 331.33 g/mol, XLogP of -2.97, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 142058684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).