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

C12H24N4O6 — CID 45045315

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid;hydrate
SMILESC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O.O
InChIInChI=1S/C12H22N4O5.H2O/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21;/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21);1H2/t5-,6-,7-,8-;/m0./s1
InChIKeyAKFRMHNMIRTJTI-YRZDNLMGSA-N
MW320.35 g/mol
LogP-2.89
Rot. Bonds7

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

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid;hydrate (PubChem CID 45045315) has the molecular formula C12H24N4O6 and a molecular weight of 320.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid;hydrate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid;hydrate
PubChem CID45045315
Molecular FormulaC12H24N4O6
Molecular Weight320.35 g/mol
Exact Mass320.17
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid;hydrate
SMILESC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O.O
InChIInChI=1S/C12H22N4O5.H2O/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21;/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21);1H2/t5-,6-,7-,8-;/m0./s1
InChIKeyAKFRMHNMIRTJTI-YRZDNLMGSA-N
XLogP-2.89
TPSA182.12 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 5-2.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid;hydrate?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid;hydrate (CID 45045315) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid;hydrate.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid;hydrate?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]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)N[C@@H](C)C(=O)O.O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid;hydrate?
The InChIKey is AKFRMHNMIRTJTI-YRZDNLMGSA-N. The full InChI is InChI=1S/C12H22N4O5.H2O/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21;/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21);1H2/t5-,6-,7-,8-;/m0./s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid;hydrate?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid;hydrate has a molecular weight of 320.35 g/mol, XLogP of -2.89, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid;hydrate is sourced from PubChem (CID 45045315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).