2-[[(1R)-4-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid

C13H21N5O7 — CID 175236304

IUPAC2-[[(1R)-4-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
SMILESNC(=O)CC[C@@H](NC(=O)NC(CO)C(=O)O)c1cc([C@@H](N)CO)on1
InChIInChI=1S/C13H21N5O7/c14-6(4-19)10-3-8(18-25-10)7(1-2-11(15)21)16-13(24)17-9(5-20)12(22)23/h3,6-7,9,19-20H,1-2,4-5,14H2,(H2,15,21)(H,22,23)(H2,16,17,24)/t6-,7+,9?/m0/s1
InChIKeyYCWFVROLAOEBMT-PMDVUHRTSA-N
MW359.34 g/mol
LogP-2.28
Rot. Bonds10

About 2-[[(1R)-4-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid

2-[[(1R)-4-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 175236304) has the molecular formula C13H21N5O7 and a molecular weight of 359.34 g/mol. Its IUPAC name is 2-[[(1R)-4-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[(1R)-4-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
PubChem CID175236304
Molecular FormulaC13H21N5O7
Molecular Weight359.34 g/mol
Exact Mass359.14
IUPAC Name2-[[(1R)-4-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
SMILESNC(=O)CC[C@@H](NC(=O)NC(CO)C(=O)O)c1cc([C@@H](N)CO)on1
InChIInChI=1S/C13H21N5O7/c14-6(4-19)10-3-8(18-25-10)7(1-2-11(15)21)16-13(24)17-9(5-20)12(22)23/h3,6-7,9,19-20H,1-2,4-5,14H2,(H2,15,21)(H,22,23)(H2,16,17,24)/t6-,7+,9?/m0/s1
InChIKeyYCWFVROLAOEBMT-PMDVUHRTSA-N
XLogP-2.28
TPSA214.03 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.34
LogP ≤ 5-2.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-amino-1-[5-(1-amino-2-hydroxypropyl)-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid
CID 175236147
2-[[4-amino-1-[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
CID 123521802
(2S)-5-amino-2-[[3-amino-1-[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-5-oxopentanoic acid
CID 166862589
(2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid
CID 146393861
(2S)-2-[[(1S)-4-amino-1-[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
CID 134258124
(2S)-2-[[4-amino-2-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid
CID 129026794
(2S)-2-[[(2S)-5-amino-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 134260520
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18483129
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 145457198
(2S)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]heptanoic acid
CID 157069455
(2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 122541644
(2S)-5-amino-2-[1-(1H-imidazol-2-yl)propylcarbamoylamino]-5-oxopentanoic acid
CID 104871726

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-4-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[(1R)-4-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid (CID 175236304) is 2-[[(1R)-4-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[(1R)-4-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[(1R)-4-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid is NC(=O)CC[C@@H](NC(=O)NC(CO)C(=O)O)c1cc([C@@H](N)CO)on1.
What is the InChIKey of 2-[[(1R)-4-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is YCWFVROLAOEBMT-PMDVUHRTSA-N. The full InChI is InChI=1S/C13H21N5O7/c14-6(4-19)10-3-8(18-25-10)7(1-2-11(15)21)16-13(24)17-9(5-20)12(22)23/h3,6-7,9,19-20H,1-2,4-5,14H2,(H2,15,21)(H,22,23)(H2,16,17,24)/t6-,7+,9?/m0/s1.
What are the key properties of 2-[[(1R)-4-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid?
2-[[(1R)-4-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 359.34 g/mol, XLogP of -2.28, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-4-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175236304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).