(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoic acid;hydrate

C9H19N3O5 — CID 91872910

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoic acid;hydrate
SMILESC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O.O
InChIInChI=1S/C9H17N3O4.H2O/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16;/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16);1H2/t4-,5-,6-;/m0./s1
InChIKeyNQIGUUOJAGZECJ-YCLXABBFSA-N
MW249.27 g/mol
LogP-2.40
Rot. Bonds5

About (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoic acid;hydrate

(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoic acid;hydrate (PubChem CID 91872910) has the molecular formula C9H19N3O5 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoic acid;hydrate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoic acid;hydrate
PubChem CID91872910
Molecular FormulaC9H19N3O5
Molecular Weight249.27 g/mol
Exact Mass249.13
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoic acid;hydrate
SMILESC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O.O
InChIInChI=1S/C9H17N3O4.H2O/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16;/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16);1H2/t4-,5-,6-;/m0./s1
InChIKeyNQIGUUOJAGZECJ-YCLXABBFSA-N
XLogP-2.40
TPSA153.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-2.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoic acid;hydrate 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

(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 92840389
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 5478841
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 16758239
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 101209600
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(15N)azanyl(1,2,3-13C3)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 132503633
2-[2-[2-[2-(2-aminopropanoylamino)propanoylamino]propanoylamino]propanoylamino]propanoic acid
CID 4079599
(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoic acid;hydron;pentahydrate
CID 131855428
2-[[(2S)-2-aminopropanoyl]amino]propanoic acid;hydrochloride
CID 88920207
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 71350639
2-[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid
CID 18238530
2-aminoacetic acid;(2R)-2-(2-aminopropanoylamino)propanoic acid
CID 88604532
2-[2-[2-(2-aminopropanoylamino)propanoylamino]propanoylamino]-3-hydroxypropanoic acid
CID 18232597

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoic acid;hydrate?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoic acid;hydrate (CID 91872910) is (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoic acid;hydrate.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoic acid;hydrate?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoic acid;hydrate is C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O.O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoic acid;hydrate?
The InChIKey is NQIGUUOJAGZECJ-YCLXABBFSA-N. The full InChI is InChI=1S/C9H17N3O4.H2O/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16;/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16);1H2/t4-,5-,6-;/m0./s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoic acid;hydrate?
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoic acid;hydrate has a molecular weight of 249.27 g/mol, XLogP of -2.40, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoic acid;hydrate is sourced from PubChem (CID 91872910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).