(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2-hydroxyethoxy)propanoic acid

C8H16N2O6 — CID 87856003

IUPAC(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2-hydroxyethoxy)propanoic acid
SMILESN[C@@H](CO)C(=O)N[C@@H](COCCO)C(=O)O
InChIInChI=1S/C8H16N2O6/c9-5(3-12)7(13)10-6(8(14)15)4-16-2-1-11/h5-6,11-12H,1-4,9H2,(H,10,13)(H,14,15)/t5-,6-/m0/s1
InChIKeyJMKASMUQMAWCDN-WDSKDSINSA-N
MW236.22 g/mol
LogP-3.12
Rot. Bonds8

About (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2-hydroxyethoxy)propanoic acid

(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2-hydroxyethoxy)propanoic acid (PubChem CID 87856003) has the molecular formula C8H16N2O6 and a molecular weight of 236.22 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2-hydroxyethoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2-hydroxyethoxy)propanoic acid
PubChem CID87856003
Molecular FormulaC8H16N2O6
Molecular Weight236.22 g/mol
Exact Mass236.10
IUPAC Name(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2-hydroxyethoxy)propanoic acid
SMILESN[C@@H](CO)C(=O)N[C@@H](COCCO)C(=O)O
InChIInChI=1S/C8H16N2O6/c9-5(3-12)7(13)10-6(8(14)15)4-16-2-1-11/h5-6,11-12H,1-4,9H2,(H,10,13)(H,14,15)/t5-,6-/m0/s1
InChIKeyJMKASMUQMAWCDN-WDSKDSINSA-N
XLogP-3.12
TPSA142.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 5-3.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2-hydroxyethoxy)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2-hydroxyethoxy)propanoic acid (CID 87856003) is (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2-hydroxyethoxy)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2-hydroxyethoxy)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2-hydroxyethoxy)propanoic acid is N[C@@H](CO)C(=O)N[C@@H](COCCO)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2-hydroxyethoxy)propanoic acid?
The InChIKey is JMKASMUQMAWCDN-WDSKDSINSA-N. The full InChI is InChI=1S/C8H16N2O6/c9-5(3-12)7(13)10-6(8(14)15)4-16-2-1-11/h5-6,11-12H,1-4,9H2,(H,10,13)(H,14,15)/t5-,6-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2-hydroxyethoxy)propanoic acid?
(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2-hydroxyethoxy)propanoic acid has a molecular weight of 236.22 g/mol, XLogP of -3.12, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2-hydroxyethoxy)propanoic acid is sourced from PubChem (CID 87856003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).