(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid

C16H22N4O13 — CID 10028036

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
SMILESN[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C16H22N4O13/c17-5(1-9(21)22)13(29)18-6(2-10(23)24)14(30)19-7(3-11(25)26)15(31)20-8(16(32)33)4-12(27)28/h5-8H,1-4,17H2,(H,18,29)(H,19,30)(H,20,31)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,32,33)/t5-,6-,7-,8-/m0/s1
InChIKeyOZRFYUJEXYKQDV-XAMCCFCMSA-N
MW478.37 g/mol
LogP-4.25
Rot. Bonds15

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (PubChem CID 10028036) has the molecular formula C16H22N4O13 and a molecular weight of 478.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
PubChem CID10028036
Molecular FormulaC16H22N4O13
Molecular Weight478.37 g/mol
Exact Mass478.12
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
SMILESN[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C16H22N4O13/c17-5(1-9(21)22)13(29)18-6(2-10(23)24)14(30)19-7(3-11(25)26)15(31)20-8(16(32)33)4-12(27)28/h5-8H,1-4,17H2,(H,18,29)(H,19,30)(H,20,31)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,32,33)/t5-,6-,7-,8-/m0/s1
InChIKeyOZRFYUJEXYKQDV-XAMCCFCMSA-N
XLogP-4.25
TPSA299.82 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.37
LogP ≤ 5-4.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (CID 10028036) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The InChIKey is OZRFYUJEXYKQDV-XAMCCFCMSA-N. The full InChI is InChI=1S/C16H22N4O13/c17-5(1-9(21)22)13(29)18-6(2-10(23)24)14(30)19-7(3-11(25)26)15(31)20-8(16(32)33)4-12(27)28/h5-8H,1-4,17H2,(H,18,29)(H,19,30)(H,20,31)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,32,33)/t5-,6-,7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid has a molecular weight of 478.37 g/mol, XLogP of -4.25, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 10028036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).