2-(4-aminobutylamino)acetic acid;2-[[(1S)-1-phenylethyl]amino]acetic acid

C16H27N3O4 — CID 66713407

IUPAC2-(4-aminobutylamino)acetic acid;2-[[(1S)-1-phenylethyl]amino]acetic acid
SMILESC[C@H](NCC(=O)O)c1ccccc1.NCCCCNCC(=O)O
InChIInChI=1S/C10H13NO2.C6H14N2O2/c1-8(11-7-10(12)13)9-5-3-2-4-6-9;7-3-1-2-4-8-5-6(9)10/h2-6,8,11H,7H2,1H3,(H,12,13);8H,1-5,7H2,(H,9,10)/t8-;/m0./s1
InChIKeyUJYVZGCRDCSZRD-QRPNPIFTSA-N
MW325.41 g/mol
LogP0.82
Rot. Bonds10

About 2-(4-aminobutylamino)acetic acid;2-[[(1S)-1-phenylethyl]amino]acetic acid

2-(4-aminobutylamino)acetic acid;2-[[(1S)-1-phenylethyl]amino]acetic acid (PubChem CID 66713407) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-(4-aminobutylamino)acetic acid;2-[[(1S)-1-phenylethyl]amino]acetic acid.

Molecular Properties

Compound Name2-(4-aminobutylamino)acetic acid;2-[[(1S)-1-phenylethyl]amino]acetic acid
PubChem CID66713407
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Name2-(4-aminobutylamino)acetic acid;2-[[(1S)-1-phenylethyl]amino]acetic acid
SMILESC[C@H](NCC(=O)O)c1ccccc1.NCCCCNCC(=O)O
InChIInChI=1S/C10H13NO2.C6H14N2O2/c1-8(11-7-10(12)13)9-5-3-2-4-6-9;7-3-1-2-4-8-5-6(9)10/h2-6,8,11H,7H2,1H3,(H,12,13);8H,1-5,7H2,(H,9,10)/t8-;/m0./s1
InChIKeyUJYVZGCRDCSZRD-QRPNPIFTSA-N
XLogP0.82
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 50.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(4-aminobutylamino)acetic acid;2-[[(1S)-1-phenylethyl]amino]acetic acid with MolForge

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Related Compounds

4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63866910
3-(1-phenylethylamino)propanoic acid
CID 2826777
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetic acid
CID 81354147
2-[1-(4-propan-2-ylphenyl)ethylamino]acetic acid
CID 43135086
N-[(1R)-1-phenylethyl]-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 7046108
N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine
CID 101387383
ethane;[[(1R)-1-phenylethyl]amino]methanol
CID 157126803
2-[1-(4-iodophenyl)ethylamino]acetic acid
CID 43774198
N,N-diphenyl-2-(1-phenylethylamino)acetamide
CID 68968814
N,N-dimethyl-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 28564746
N,N'-bis[(1R)-1-phenylethyl]propane-1,3-diamine
CID 12964090
N-tert-butyl-2-[[(1S)-1-phenylethyl]amino]acetamide
CID 28564730

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutylamino)acetic acid;2-[[(1S)-1-phenylethyl]amino]acetic acid?
The IUPAC name of 2-(4-aminobutylamino)acetic acid;2-[[(1S)-1-phenylethyl]amino]acetic acid (CID 66713407) is 2-(4-aminobutylamino)acetic acid;2-[[(1S)-1-phenylethyl]amino]acetic acid.
What is the SMILES notation for 2-(4-aminobutylamino)acetic acid;2-[[(1S)-1-phenylethyl]amino]acetic acid?
The canonical SMILES for 2-(4-aminobutylamino)acetic acid;2-[[(1S)-1-phenylethyl]amino]acetic acid is C[C@H](NCC(=O)O)c1ccccc1.NCCCCNCC(=O)O.
What is the InChIKey of 2-(4-aminobutylamino)acetic acid;2-[[(1S)-1-phenylethyl]amino]acetic acid?
The InChIKey is UJYVZGCRDCSZRD-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H13NO2.C6H14N2O2/c1-8(11-7-10(12)13)9-5-3-2-4-6-9;7-3-1-2-4-8-5-6(9)10/h2-6,8,11H,7H2,1H3,(H,12,13);8H,1-5,7H2,(H,9,10)/t8-;/m0./s1.
What are the key properties of 2-(4-aminobutylamino)acetic acid;2-[[(1S)-1-phenylethyl]amino]acetic acid?
2-(4-aminobutylamino)acetic acid;2-[[(1S)-1-phenylethyl]amino]acetic acid has a molecular weight of 325.41 g/mol, XLogP of 0.82, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutylamino)acetic acid;2-[[(1S)-1-phenylethyl]amino]acetic acid is sourced from PubChem (CID 66713407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).