(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid

C12H17N5O6 — CID 145455627

IUPAC(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
SMILESNCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C12H17N5O6/c13-3-9(18)16-7(1-6-4-14-5-15-6)11(21)17-8(12(22)23)2-10(19)20/h4-5,7-8H,1-3,13H2,(H,14,15)(H,16,18)(H,17,21)(H,19,20)(H,22,23)/t7-,8-/m0/s1
InChIKeyVAXIVIPMCTYSHI-YUMQZZPRSA-N
MW327.30 g/mol
LogP-2.56
Rot. Bonds9

About (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid (PubChem CID 145455627) has the molecular formula C12H17N5O6 and a molecular weight of 327.30 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
PubChem CID145455627
Molecular FormulaC12H17N5O6
Molecular Weight327.30 g/mol
Exact Mass327.12
IUPAC Name(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
SMILESNCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C12H17N5O6/c13-3-9(18)16-7(1-6-4-14-5-15-6)11(21)17-8(12(22)23)2-10(19)20/h4-5,7-8H,1-3,13H2,(H,14,15)(H,16,18)(H,17,21)(H,19,20)(H,22,23)/t7-,8-/m0/s1
InChIKeyVAXIVIPMCTYSHI-YUMQZZPRSA-N
XLogP-2.56
TPSA187.50 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.30
LogP ≤ 5-2.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
CID 18487954
4-amino-2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18487928
3-[(2-aminoacetyl)amino]-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18486244
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 71359752
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18488200
(2S)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 145455580
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 18488448
3-[(2-aminoacetyl)amino]-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18486108
(4S)-4-[(2-aminoacetyl)amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 91975658
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175735347
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 18487931
2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 135238695

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid (CID 145455627) is (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid is NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid?
The InChIKey is VAXIVIPMCTYSHI-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H17N5O6/c13-3-9(18)16-7(1-6-4-14-5-15-6)11(21)17-8(12(22)23)2-10(19)20/h4-5,7-8H,1-3,13H2,(H,14,15)(H,16,18)(H,17,21)(H,19,20)(H,22,23)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid has a molecular weight of 327.30 g/mol, XLogP of -2.56, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid is sourced from PubChem (CID 145455627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).