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

C15H22N4O11 — CID 10094442

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
SMILESC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C15H22N4O11/c1-5(17-13(27)6(16)2-9(20)21)12(26)18-7(3-10(22)23)14(28)19-8(15(29)30)4-11(24)25/h5-8H,2-4,16H2,1H3,(H,17,27)(H,18,26)(H,19,28)(H,20,21)(H,22,23)(H,24,25)(H,29,30)/t5-,6-,7-,8-/m0/s1
InChIKeyQLMZPABFHXYEKN-XAMCCFCMSA-N
MW434.36 g/mol
LogP-3.70
Rot. Bonds13

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

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (PubChem CID 10094442) has the molecular formula C15H22N4O11 and a molecular weight of 434.36 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
PubChem CID10094442
Molecular FormulaC15H22N4O11
Molecular Weight434.36 g/mol
Exact Mass434.13
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
SMILESC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C15H22N4O11/c1-5(17-13(27)6(16)2-9(20)21)12(26)18-7(3-10(22)23)14(28)19-8(15(29)30)4-11(24)25/h5-8H,2-4,16H2,1H3,(H,17,27)(H,18,26)(H,19,28)(H,20,21)(H,22,23)(H,24,25)(H,29,30)/t5-,6-,7-,8-/m0/s1
InChIKeyQLMZPABFHXYEKN-XAMCCFCMSA-N
XLogP-3.70
TPSA262.52 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.36
LogP ≤ 5-3.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (CID 10094442) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is C[C@H](NC(=O)[C@@H](N)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]propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The InChIKey is QLMZPABFHXYEKN-XAMCCFCMSA-N. The full InChI is InChI=1S/C15H22N4O11/c1-5(17-13(27)6(16)2-9(20)21)12(26)18-7(3-10(22)23)14(28)19-8(15(29)30)4-11(24)25/h5-8H,2-4,16H2,1H3,(H,17,27)(H,18,26)(H,19,28)(H,20,21)(H,22,23)(H,24,25)(H,29,30)/t5-,6-,7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid has a molecular weight of 434.36 g/mol, XLogP of -3.70, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 10094442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).