(2S)-2-[[(1S)-4-amino-1-[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid

C15H26N6O6 — CID 134258124

IUPAC(2S)-2-[[(1S)-4-amino-1-[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
SMILESCCC(C)C(N)c1nnc([C@H](CCC(N)=O)NC(=O)N[C@@H](CO)C(=O)O)o1
InChIInChI=1S/C15H26N6O6/c1-3-7(2)11(17)13-21-20-12(27-13)8(4-5-10(16)23)18-15(26)19-9(6-22)14(24)25/h7-9,11,22H,3-6,17H2,1-2H3,(H2,16,23)(H,24,25)(H2,18,19,26)/t7?,8-,9-,11?/m0/s1
InChIKeyAAMHHAKQHLEYEJ-QMFGVRBNSA-N
MW386.41 g/mol
LogP-0.83
Rot. Bonds11

About (2S)-2-[[(1S)-4-amino-1-[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid

(2S)-2-[[(1S)-4-amino-1-[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 134258124) has the molecular formula C15H26N6O6 and a molecular weight of 386.41 g/mol. Its IUPAC name is (2S)-2-[[(1S)-4-amino-1-[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-4-amino-1-[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
PubChem CID134258124
Molecular FormulaC15H26N6O6
Molecular Weight386.41 g/mol
Exact Mass386.19
IUPAC Name(2S)-2-[[(1S)-4-amino-1-[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
SMILESCCC(C)C(N)c1nnc([C@H](CCC(N)=O)NC(=O)N[C@@H](CO)C(=O)O)o1
InChIInChI=1S/C15H26N6O6/c1-3-7(2)11(17)13-21-20-12(27-13)8(4-5-10(16)23)18-15(26)19-9(6-22)14(24)25/h7-9,11,22H,3-6,17H2,1-2H3,(H2,16,23)(H,24,25)(H2,18,19,26)/t7?,8-,9-,11?/m0/s1
InChIKeyAAMHHAKQHLEYEJ-QMFGVRBNSA-N
XLogP-0.83
TPSA206.69 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.41
LogP ≤ 5-0.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(1S)-4-amino-1-[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

(2R)-2-[[(1R)-3-amino-1-[5-[(2R)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid
CID 129027395
2-[[4-amino-1-[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
CID 123521802
(2S)-2-[[(2S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]pentanedioic acid
CID 134258107
(2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]pentanedioic acid
CID 122535625
(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-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18297531
2-[[(1R)-4-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
CID 175236304
2-[[[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]methylamino]sulfanylamino]-3-hydroxypropanoic acid;propanamide
CID 145150941
(2S)-5-amino-2-(3-methylpentan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 61465945
2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18748827
2-[[5-amino-2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18747627
(2S)-5-amino-2-(butan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 61189349

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-4-amino-1-[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (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) is (2S)-2-[[(1S)-4-amino-1-[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-4-amino-1-[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-4-amino-1-[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid is CCC(C)C(N)c1nnc([C@H](CCC(N)=O)NC(=O)N[C@@H](CO)C(=O)O)o1.
What is the InChIKey of (2S)-2-[[(1S)-4-amino-1-[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is AAMHHAKQHLEYEJ-QMFGVRBNSA-N. The full InChI is InChI=1S/C15H26N6O6/c1-3-7(2)11(17)13-21-20-12(27-13)8(4-5-10(16)23)18-15(26)19-9(6-22)14(24)25/h7-9,11,22H,3-6,17H2,1-2H3,(H2,16,23)(H,24,25)(H2,18,19,26)/t7?,8-,9-,11?/m0/s1.
What are the key properties of (2S)-2-[[(1S)-4-amino-1-[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid?
(2S)-2-[[(1S)-4-amino-1-[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 386.41 g/mol, XLogP of -0.83, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-4-amino-1-[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 134258124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).