(2S)-2-aminobutanedioic acid;bis(1-phenylpropan-2-amine);hydrate

C22H35N3O5 — CID 71587816

IUPAC(2S)-2-aminobutanedioic acid;bis(1-phenylpropan-2-amine);hydrate
SMILESCC(N)Cc1ccccc1.CC(N)Cc1ccccc1.N[C@@H](CC(=O)O)C(=O)O.O
InChIInChI=1S/2C9H13N.C4H7NO4.H2O/c2*1-8(10)7-9-5-3-2-4-6-9;5-2(4(8)9)1-3(6)7;/h2*2-6,8H,7,10H2,1H3;2H,1,5H2,(H,6,7)(H,8,9);1H2/t;;2-;/m..0./s1
InChIKeyDAWXRFCLWKUCNS-MNTSKLTCSA-N
MW421.54 g/mol
LogP1.20
Rot. Bonds7

About (2S)-2-aminobutanedioic acid;bis(1-phenylpropan-2-amine);hydrate

(2S)-2-aminobutanedioic acid;bis(1-phenylpropan-2-amine);hydrate (PubChem CID 71587816) has the molecular formula C22H35N3O5 and a molecular weight of 421.54 g/mol. Its IUPAC name is (2S)-2-aminobutanedioic acid;bis(1-phenylpropan-2-amine);hydrate.

Molecular Properties

Compound Name(2S)-2-aminobutanedioic acid;bis(1-phenylpropan-2-amine);hydrate
PubChem CID71587816
Molecular FormulaC22H35N3O5
Molecular Weight421.54 g/mol
Exact Mass421.26
IUPAC Name(2S)-2-aminobutanedioic acid;bis(1-phenylpropan-2-amine);hydrate
SMILESCC(N)Cc1ccccc1.CC(N)Cc1ccccc1.N[C@@H](CC(=O)O)C(=O)O.O
InChIInChI=1S/2C9H13N.C4H7NO4.H2O/c2*1-8(10)7-9-5-3-2-4-6-9;5-2(4(8)9)1-3(6)7;/h2*2-6,8H,7,10H2,1H3;2H,1,5H2,(H,6,7)(H,8,9);1H2/t;;2-;/m..0./s1
InChIKeyDAWXRFCLWKUCNS-MNTSKLTCSA-N
XLogP1.20
TPSA184.16 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 51.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanedioic acid;bis(1-phenylpropan-2-amine);hydrate?
The IUPAC name of (2S)-2-aminobutanedioic acid;bis(1-phenylpropan-2-amine);hydrate (CID 71587816) is (2S)-2-aminobutanedioic acid;bis(1-phenylpropan-2-amine);hydrate.
What is the SMILES notation for (2S)-2-aminobutanedioic acid;bis(1-phenylpropan-2-amine);hydrate?
The canonical SMILES for (2S)-2-aminobutanedioic acid;bis(1-phenylpropan-2-amine);hydrate is CC(N)Cc1ccccc1.CC(N)Cc1ccccc1.N[C@@H](CC(=O)O)C(=O)O.O.
What is the InChIKey of (2S)-2-aminobutanedioic acid;bis(1-phenylpropan-2-amine);hydrate?
The InChIKey is DAWXRFCLWKUCNS-MNTSKLTCSA-N. The full InChI is InChI=1S/2C9H13N.C4H7NO4.H2O/c2*1-8(10)7-9-5-3-2-4-6-9;5-2(4(8)9)1-3(6)7;/h2*2-6,8H,7,10H2,1H3;2H,1,5H2,(H,6,7)(H,8,9);1H2/t;;2-;/m..0./s1.
What are the key properties of (2S)-2-aminobutanedioic acid;bis(1-phenylpropan-2-amine);hydrate?
(2S)-2-aminobutanedioic acid;bis(1-phenylpropan-2-amine);hydrate has a molecular weight of 421.54 g/mol, XLogP of 1.20, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanedioic acid;bis(1-phenylpropan-2-amine);hydrate is sourced from PubChem (CID 71587816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).