(2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid

C12H20N4O5 — CID 145457370

IUPAC(2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid
SMILESC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H20N4O5/c1-6(15-11(19)7-3-2-4-14-7)10(18)16-8(12(20)21)5-9(13)17/h6-8,14H,2-5H2,1H3,(H2,13,17)(H,15,19)(H,16,18)(H,20,21)/t6-,7-,8-/m0/s1
InChIKeyDBALDZKOTNSBFM-FXQIFTODSA-N
MW300.32 g/mol
LogP-2.31
Rot. Bonds7

About (2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid

(2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid (PubChem CID 145457370) has the molecular formula C12H20N4O5 and a molecular weight of 300.32 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid
PubChem CID145457370
Molecular FormulaC12H20N4O5
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name(2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid
SMILESC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H20N4O5/c1-6(15-11(19)7-3-2-4-14-7)10(18)16-8(12(20)21)5-9(13)17/h6-8,14H,2-5H2,1H3,(H2,13,17)(H,15,19)(H,16,18)(H,20,21)/t6-,7-,8-/m0/s1
InChIKeyDBALDZKOTNSBFM-FXQIFTODSA-N
XLogP-2.31
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 5-2.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid with MolForge

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Related Compounds

4-amino-4-oxo-2-[2-(pyrrolidine-2-carbonylamino)propanoylamino]butanoic acid
CID 18223420
(2R)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 103870279
(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid
CID 145457584
4-amino-2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid
CID 18223476
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid
CID 175845364
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10326430
(2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid
CID 145457376
2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid
CID 18223477
(3S)-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 10205757
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 145457379
(2S)-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide
CID 61155752
2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid
CID 18223690

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid (CID 145457370) is (2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid is C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid?
The InChIKey is DBALDZKOTNSBFM-FXQIFTODSA-N. The full InChI is InChI=1S/C12H20N4O5/c1-6(15-11(19)7-3-2-4-14-7)10(18)16-8(12(20)21)5-9(13)17/h6-8,14H,2-5H2,1H3,(H2,13,17)(H,15,19)(H,16,18)(H,20,21)/t6-,7-,8-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid?
(2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid has a molecular weight of 300.32 g/mol, XLogP of -2.31, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid is sourced from PubChem (CID 145457370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).