(2S)-2-amino-3-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]oxypropanoic acid;(2S)-2-aminopentanedioic acid

C14H23N5O8 — CID 68965755

IUPAC(2S)-2-amino-3-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]oxypropanoic acid;(2S)-2-aminopentanedioic acid
SMILESN[C@@H](CCC(=O)O)C(=O)O.N[C@@H](COC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C9H14N4O4.C5H9NO4/c10-6(1-5-2-12-4-13-5)9(16)17-3-7(11)8(14)15;6-3(5(9)10)1-2-4(7)8/h2,4,6-7H,1,3,10-11H2,(H,12,13)(H,14,15);3H,1-2,6H2,(H,7,8)(H,9,10)/t6-,7-;3-/m00/s1
InChIKeyRRXYXERUVQNRDY-WZJXZEDDSA-N
MW389.37 g/mol
LogP-2.50
Rot. Bonds10

About (2S)-2-amino-3-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]oxypropanoic acid;(2S)-2-aminopentanedioic acid

(2S)-2-amino-3-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]oxypropanoic acid;(2S)-2-aminopentanedioic acid (PubChem CID 68965755) has the molecular formula C14H23N5O8 and a molecular weight of 389.37 g/mol. Its IUPAC name is (2S)-2-amino-3-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]oxypropanoic acid;(2S)-2-aminopentanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]oxypropanoic acid;(2S)-2-aminopentanedioic acid
PubChem CID68965755
Molecular FormulaC14H23N5O8
Molecular Weight389.37 g/mol
Exact Mass389.15
IUPAC Name(2S)-2-amino-3-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]oxypropanoic acid;(2S)-2-aminopentanedioic acid
SMILESN[C@@H](CCC(=O)O)C(=O)O.N[C@@H](COC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C9H14N4O4.C5H9NO4/c10-6(1-5-2-12-4-13-5)9(16)17-3-7(11)8(14)15;6-3(5(9)10)1-2-4(7)8/h2,4,6-7H,1,3,10-11H2,(H,12,13)(H,14,15);3H,1-2,6H2,(H,7,8)(H,9,10)/t6-,7-;3-/m00/s1
InChIKeyRRXYXERUVQNRDY-WZJXZEDDSA-N
XLogP-2.50
TPSA244.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.37
LogP ≤ 5-2.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid
CID 18976964
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
(2S)-2-amino-3-(2-aminoethoxy)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
CID 20707210
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517
2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
CID 174573236
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
CID 173470688
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124498
2-amino-3-(1H-imidazol-5-yl)propanoic acid;titanium
CID 88748580
2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124499
2-aminoacetic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2,5-diamino-5-oxopentanoic acid
CID 174882027
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;formaldehyde
CID 67449717
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate
CID 67532812

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]oxypropanoic acid;(2S)-2-aminopentanedioic acid?
The IUPAC name of (2S)-2-amino-3-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]oxypropanoic acid;(2S)-2-aminopentanedioic acid (CID 68965755) is (2S)-2-amino-3-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]oxypropanoic acid;(2S)-2-aminopentanedioic acid.
What is the SMILES notation for (2S)-2-amino-3-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]oxypropanoic acid;(2S)-2-aminopentanedioic acid?
The canonical SMILES for (2S)-2-amino-3-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]oxypropanoic acid;(2S)-2-aminopentanedioic acid is N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](COC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]oxypropanoic acid;(2S)-2-aminopentanedioic acid?
The InChIKey is RRXYXERUVQNRDY-WZJXZEDDSA-N. The full InChI is InChI=1S/C9H14N4O4.C5H9NO4/c10-6(1-5-2-12-4-13-5)9(16)17-3-7(11)8(14)15;6-3(5(9)10)1-2-4(7)8/h2,4,6-7H,1,3,10-11H2,(H,12,13)(H,14,15);3H,1-2,6H2,(H,7,8)(H,9,10)/t6-,7-;3-/m00/s1.
What are the key properties of (2S)-2-amino-3-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]oxypropanoic acid;(2S)-2-aminopentanedioic acid?
(2S)-2-amino-3-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]oxypropanoic acid;(2S)-2-aminopentanedioic acid has a molecular weight of 389.37 g/mol, XLogP of -2.50, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]oxypropanoic acid;(2S)-2-aminopentanedioic acid is sourced from PubChem (CID 68965755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).