(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanedioic acid

C13H21N3O7 — CID 145457571

IUPAC(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(=O)O
InChIInChI=1S/C13H21N3O7/c17-6-9(16-11(20)7-2-1-5-14-7)12(21)15-8(13(22)23)3-4-10(18)19/h7-9,14,17H,1-6H2,(H,15,21)(H,16,20)(H,18,19)(H,22,23)/t7-,8-,9-/m0/s1
InChIKeyFNGOXVQBBCMFKV-CIUDSAMLSA-N
MW331.33 g/mol
LogP-2.35
Rot. Bonds9

About (2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanedioic acid (PubChem CID 145457571) has the molecular formula C13H21N3O7 and a molecular weight of 331.33 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanedioic acid
PubChem CID145457571
Molecular FormulaC13H21N3O7
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Name(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(=O)O
InChIInChI=1S/C13H21N3O7/c17-6-9(16-11(20)7-2-1-5-14-7)12(21)15-8(13(22)23)3-4-10(18)19/h7-9,14,17H,1-6H2,(H,15,21)(H,16,20)(H,18,19)(H,22,23)/t7-,8-,9-/m0/s1
InChIKeyFNGOXVQBBCMFKV-CIUDSAMLSA-N
XLogP-2.35
TPSA165.06 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.33
LogP ≤ 5-2.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-(pyrrolidine-2-carbonylamino)pentanedioic acid
CID 61159815
5-amino-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-5-oxopentanoic acid
CID 18223693
(3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 145457422
2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid
CID 18223690
5-(1-carboxyethylamino)-5-oxo-4-(pyrrolidine-2-carbonylamino)pentanoic acid
CID 18223514
2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid
CID 18223477
(2R)-3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoic acid
CID 80751621
(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 145457574
4-hydroxy-2-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 104901043
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 175753232
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid
CID 145457566
(4S)-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 10118825

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanedioic acid (CID 145457571) is (2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanedioic acid?
The InChIKey is FNGOXVQBBCMFKV-CIUDSAMLSA-N. The full InChI is InChI=1S/C13H21N3O7/c17-6-9(16-11(20)7-2-1-5-14-7)12(21)15-8(13(22)23)3-4-10(18)19/h7-9,14,17H,1-6H2,(H,15,21)(H,16,20)(H,18,19)(H,22,23)/t7-,8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanedioic acid has a molecular weight of 331.33 g/mol, XLogP of -2.35, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 145457571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).