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

C12H19N3O7 — CID 89339328

IUPAC(2S)-2-[[(2S)-2-[[(2S,4R)-1-formyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
SMILESC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C=O)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C12H19N3O7/c1-6(10(19)14-8(4-16)12(21)22)13-11(20)9-2-7(18)3-15(9)5-17/h5-9,16,18H,2-4H2,1H3,(H,13,20)(H,14,19)(H,21,22)/t6-,7+,8-,9-/m0/s1
InChIKeyBZBNSCRNWIBONE-KZVJFYERSA-N
MW317.30 g/mol
LogP-3.36
Rot. Bonds7

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

(2S)-2-[[(2S)-2-[[(2S,4R)-1-formyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 89339328) has the molecular formula C12H19N3O7 and a molecular weight of 317.30 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,4R)-1-formyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S,4R)-1-formyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
PubChem CID89339328
Molecular FormulaC12H19N3O7
Molecular Weight317.30 g/mol
Exact Mass317.12
IUPAC Name(2S)-2-[[(2S)-2-[[(2S,4R)-1-formyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
SMILESC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C=O)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C12H19N3O7/c1-6(10(19)14-8(4-16)12(21)22)13-11(20)9-2-7(18)3-15(9)5-17/h5-9,16,18H,2-4H2,1H3,(H,13,20)(H,14,19)(H,21,22)/t6-,7+,8-,9-/m0/s1
InChIKeyBZBNSCRNWIBONE-KZVJFYERSA-N
XLogP-3.36
TPSA156.27 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 5-3.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 142058684
(2S)-2-[[(2S)-2-[[(2S,4R)-1-(2-carboxyacetyl)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid;fermium
CID 58935318
2-[2-[2-(2-aminopropanoylamino)propanoylamino]propanoylamino]-3-hydroxypropanoic acid
CID 18232597
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 175876842
(2S)-2-(2-acetamidopropanoylamino)-3-hydroxypropanoic acid
CID 61153507
2-[[5-amino-2-[2-(2-aminopropanoylamino)propanoylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18232717
(2R)-2-[2-(2,2-dimethylpropanoylamino)propanoylamino]-3-hydroxypropanoic acid
CID 80750475
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
2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18232677
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
2-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-hydroxypropanoic acid
CID 18489474
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246522

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,4R)-1-formyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,4R)-1-formyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid (CID 89339328) is (2S)-2-[[(2S)-2-[[(2S,4R)-1-formyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,4R)-1-formyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,4R)-1-formyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid is C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C=O)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,4R)-1-formyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is BZBNSCRNWIBONE-KZVJFYERSA-N. The full InChI is InChI=1S/C12H19N3O7/c1-6(10(19)14-8(4-16)12(21)22)13-11(20)9-2-7(18)3-15(9)5-17/h5-9,16,18H,2-4H2,1H3,(H,13,20)(H,14,19)(H,21,22)/t6-,7+,8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S,4R)-1-formyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(2S)-2-[[(2S,4R)-1-formyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 317.30 g/mol, XLogP of -3.36, 7 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-formyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 89339328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).