2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C18H30N6O7 — CID 19941960

IUPAC2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(CO)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C18H30N6O7/c1-8(2)14(24-16(28)13(19)9(3)26)17(29)23-12(6-25)15(27)22-11(18(30)31)4-10-5-20-7-21-10/h5,7-9,11-14,25-26H,4,6,19H2,1-3H3,(H,20,21)(H,22,27)(H,23,29)(H,24,28)(H,30,31)
InChIKeyULCCUDHYPLGNRU-UHFFFAOYSA-N
MW442.47 g/mol
LogP-3.15
Rot. Bonds12

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 19941960) has the molecular formula C18H30N6O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID19941960
Molecular FormulaC18H30N6O7
Molecular Weight442.47 g/mol
Exact Mass442.22
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(CO)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C18H30N6O7/c1-8(2)14(24-16(28)13(19)9(3)26)17(29)23-12(6-25)15(27)22-11(18(30)31)4-10-5-20-7-21-10/h5,7-9,11-14,25-26H,4,6,19H2,1-3H3,(H,20,21)(H,22,27)(H,23,29)(H,24,28)(H,30,31)
InChIKeyULCCUDHYPLGNRU-UHFFFAOYSA-N
XLogP-3.15
TPSA219.76 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 5-3.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18746601
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 19941818
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
CID 18748471
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18294999
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18750195
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22658447
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18751352
3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
CID 18224239
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 18500521
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18499002
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19941827
2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18748300

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 19941960) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(CO)C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is ULCCUDHYPLGNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O7/c1-8(2)14(24-16(28)13(19)9(3)26)17(29)23-12(6-25)15(27)22-11(18(30)31)4-10-5-20-7-21-10/h5,7-9,11-14,25-26H,4,6,19H2,1-3H3,(H,20,21)(H,22,27)(H,23,29)(H,24,28)(H,30,31).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 442.47 g/mol, XLogP of -3.15, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 19941960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).