2-[[4-amino-1-[5-(1-amino-2-hydroxypropyl)-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid

C15H25N5O7 — CID 175236147

IUPAC2-[[4-amino-1-[5-(1-amino-2-hydroxypropyl)-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)NC(CCC(N)=O)c1cc(C(N)C(C)O)on1)C(=O)O
InChIInChI=1S/C15H25N5O7/c1-6(21)12(17)10-5-9(20-27-10)8(3-4-11(16)23)18-15(26)19-13(7(2)22)14(24)25/h5-8,12-13,21-22H,3-4,17H2,1-2H3,(H2,16,23)(H,24,25)(H2,18,19,26)
InChIKeyFXGBNDUDRASFKP-UHFFFAOYSA-N
MW387.39 g/mol
LogP-1.50
Rot. Bonds10

About 2-[[4-amino-1-[5-(1-amino-2-hydroxypropyl)-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid

2-[[4-amino-1-[5-(1-amino-2-hydroxypropyl)-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 175236147) has the molecular formula C15H25N5O7 and a molecular weight of 387.39 g/mol. Its IUPAC name is 2-[[4-amino-1-[5-(1-amino-2-hydroxypropyl)-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[4-amino-1-[5-(1-amino-2-hydroxypropyl)-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid
PubChem CID175236147
Molecular FormulaC15H25N5O7
Molecular Weight387.39 g/mol
Exact Mass387.18
IUPAC Name2-[[4-amino-1-[5-(1-amino-2-hydroxypropyl)-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)NC(CCC(N)=O)c1cc(C(N)C(C)O)on1)C(=O)O
InChIInChI=1S/C15H25N5O7/c1-6(21)12(17)10-5-9(20-27-10)8(3-4-11(16)23)18-15(26)19-13(7(2)22)14(24)25/h5-8,12-13,21-22H,3-4,17H2,1-2H3,(H2,16,23)(H,24,25)(H2,18,19,26)
InChIKeyFXGBNDUDRASFKP-UHFFFAOYSA-N
XLogP-1.50
TPSA214.03 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.39
LogP ≤ 5-1.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[(1R)-4-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
CID 175236304
(2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-hydroxyethyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134386040
2-[[4-amino-1-[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
CID 123521802
2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134260286
2-[[(1S)-4-amino-1-[3-[(1R,2S)-1-amino-2-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetic acid
CID 134344768
2-[[(1S)-4-amino-1-[3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetic acid
CID 134344726
2-[[(1S)-3-amino-1-[3-(1-amino-2-methylbutyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134260316
(2S,3S)-2-[[(1S)-4-amino-1-[5-(4-aminooxan-4-yl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid
CID 142460839
(2R,3R)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 155529077
2-[[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 123295543
2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-sulfanylethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134258067
(2S,3S)-2-[[(1S)-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxo-4-(propylamino)butyl]carbamoylamino]-3-hydroxybutanoic acid
CID 171345121

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-1-[5-(1-amino-2-hydroxypropyl)-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[4-amino-1-[5-(1-amino-2-hydroxypropyl)-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid (CID 175236147) is 2-[[4-amino-1-[5-(1-amino-2-hydroxypropyl)-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[4-amino-1-[5-(1-amino-2-hydroxypropyl)-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[4-amino-1-[5-(1-amino-2-hydroxypropyl)-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)NC(CCC(N)=O)c1cc(C(N)C(C)O)on1)C(=O)O.
What is the InChIKey of 2-[[4-amino-1-[5-(1-amino-2-hydroxypropyl)-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is FXGBNDUDRASFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O7/c1-6(21)12(17)10-5-9(20-27-10)8(3-4-11(16)23)18-15(26)19-13(7(2)22)14(24)25/h5-8,12-13,21-22H,3-4,17H2,1-2H3,(H2,16,23)(H,24,25)(H2,18,19,26).
What are the key properties of 2-[[4-amino-1-[5-(1-amino-2-hydroxypropyl)-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid?
2-[[4-amino-1-[5-(1-amino-2-hydroxypropyl)-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 387.39 g/mol, XLogP of -1.50, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-1-[5-(1-amino-2-hydroxypropyl)-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 175236147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).