(2R,6S)-2-amino-6-[[(4R)-4-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]heptanedioic acid

C15H26N4O8 — CID 25203562

IUPAC(2R,6S)-2-amino-6-[[(4R)-4-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]heptanedioic acid
SMILESC[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/t7-,8+,9-,10+/m0/s1
InChIKeyFMNCPUGORYYCEM-QCLAVDOMSA-N
MW390.39 g/mol
LogP-2.17
Rot. Bonds13

About (2R,6S)-2-amino-6-[[(4R)-4-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]heptanedioic acid

(2R,6S)-2-amino-6-[[(4R)-4-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]heptanedioic acid (PubChem CID 25203562) has the molecular formula C15H26N4O8 and a molecular weight of 390.39 g/mol. Its IUPAC name is (2R,6S)-2-amino-6-[[(4R)-4-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]heptanedioic acid.

Molecular Properties

Compound Name(2R,6S)-2-amino-6-[[(4R)-4-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]heptanedioic acid
PubChem CID25203562
Molecular FormulaC15H26N4O8
Molecular Weight390.39 g/mol
Exact Mass390.18
IUPAC Name(2R,6S)-2-amino-6-[[(4R)-4-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]heptanedioic acid
SMILESC[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/t7-,8+,9-,10+/m0/s1
InChIKeyFMNCPUGORYYCEM-QCLAVDOMSA-N
XLogP-2.17
TPSA222.14 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.39
LogP ≤ 5-2.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2-amino-6-[[(4R)-4-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]heptanedioic acid?
The IUPAC name of (2R,6S)-2-amino-6-[[(4R)-4-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]heptanedioic acid (CID 25203562) is (2R,6S)-2-amino-6-[[(4R)-4-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]heptanedioic acid.
What is the SMILES notation for (2R,6S)-2-amino-6-[[(4R)-4-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]heptanedioic acid?
The canonical SMILES for (2R,6S)-2-amino-6-[[(4R)-4-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]heptanedioic acid is C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2R,6S)-2-amino-6-[[(4R)-4-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]heptanedioic acid?
The InChIKey is FMNCPUGORYYCEM-QCLAVDOMSA-N. The full InChI is InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/t7-,8+,9-,10+/m0/s1.
What are the key properties of (2R,6S)-2-amino-6-[[(4R)-4-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]heptanedioic acid?
(2R,6S)-2-amino-6-[[(4R)-4-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]heptanedioic acid has a molecular weight of 390.39 g/mol, XLogP of -2.17, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2-amino-6-[[(4R)-4-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]heptanedioic acid is sourced from PubChem (CID 25203562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).